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


IBS-ZINC05176853

 MMsINC code: MMs01927455
Type: Neutral
Formula: C19H19N5O3
SMILES:   O=C1N(C(=O)C2C1CCCC2)c1nc2n(n1)C(CC(=O)N2)c1ccccc1
InChI:   InChI=1/C19H19N5O3/c25-15-10-14(11-6-2-1-3-7-11)24-18(20-15)21-19(22-24)23-16(26)12-8-4-5-9-13(12)17(23)27/h1-3,6-7,12-14H,4-5,8-10H2,(H,20,21,22,25)/t12-,13-,14-/m0/s1

Download   format file 
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)=50.3468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.393 g/mol  logS: -4.80965  SlogP: 1.9848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0774874  Sterimol/B1: 2.88768  Sterimol/B2: 2.90342  Sterimol/B3: 5.28741
  Sterimol/B4: 7.19994  Sterimol/L: 15.9066 
 
 Surface and Volume Properties
  Accessible surface: 594.127  Positive charged surface: 367.833  Negative charged surface: 226.294  Volume: 329.75
  Hydrophobic surface: 412.235  Hydrophilic surface: 181.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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:  
   

Ions/Tautomers related molecules: no related molecules available.