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


PUBCHEM-ZINC06556741

 MMsINC code: MMs03794641
Type: Ionized
Formula: C19H20N5O-
SMILES:   O=C(Nc1cc(ccc1C)C)C(Cc1ccc(cc1)C)c1nnn[n-]1
InChI:   InChI=1/C19H21N5O/c1-12-5-8-15(9-6-12)11-16(18-21-23-24-22-18)19(25)20-17-10-13(2)4-7-14(17)3/h4-10,16H,11H2,1-3H3,(H2,20,21,22,23,24,25)/p-1/t16-/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)=42.4524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.403 g/mol  logS: -4.03537  SlogP: 2.71903  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0616384  Sterimol/B1: 2.8128  Sterimol/B2: 4.7669  Sterimol/B3: 5.2838
  Sterimol/B4: 5.38253  Sterimol/L: 17.7629 
 
 Surface and Volume Properties
  Accessible surface: 603.652  Positive charged surface: 311.716  Negative charged surface: 291.937  Volume: 332.125
  Hydrophobic surface: 490.62  Hydrophilic surface: 113.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 4  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:


MMs03794640
PUBCHEM-ZINC06556741