logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


IBS-ZINC05210347

 MMsINC code: MMs01931609
Type: Ionized
Formula: C19H19N4O5-
SMILES:   O=C\1N(C(C)C)C(=O)NC(=O)/C/1=C/NC(Cc1c2c([nH]c1)cccc2)C(=O)[
O-]
InChI:   InChI=1/C19H20N4O5/c1-10(2)23-17(25)13(16(24)22-19(23)28)9-21-15(18(26)27)7-11-8-20-14-6-4-3-5-12(11)14/h3-6,8-10,15,20-21H,7H2,1-2H3,(H,26,27)(H,22,24,28)/p-1/b13-9+/t15-/m1/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=30.8256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.384 g/mol  logS: -3.50088  SlogP: -0.21083  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.072447  Sterimol/B1: 2.93656  Sterimol/B2: 3.68091  Sterimol/B3: 4.87807
  Sterimol/B4: 8.10076  Sterimol/L: 15.7526 
 
 Surface and Volume Properties
  Accessible surface: 620.012  Positive charged surface: 354.829  Negative charged surface: 261.69  Volume: 347.375
  Hydrophobic surface: 340.296  Hydrophilic surface: 279.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs01931607
IBS-ZINC05210347