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PUBCHEM-ZINC00987799

 MMsINC code: MMs02750303
Type: Neutral
Formula: C13H9N3O
SMILES:   O=C1N=CN(c2ncccc12)c1ccccc1
InChI:   InChI=1/C13H9N3O/c17-13-11-7-4-8-14-12(11)16(9-15-13)10-5-2-1-3-6-10/h1-9H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.8006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.235 g/mol  logS: -2.85872  SlogP: 2.4018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0964387  Sterimol/B1: 3.27733  Sterimol/B2: 3.41111  Sterimol/B3: 4.0933
  Sterimol/B4: 5.14905  Sterimol/L: 12.3596 
 
 Surface and Volume Properties
  Accessible surface: 417.984  Positive charged surface: 251.97  Negative charged surface: 166.013  Volume: 209
  Hydrophobic surface: 322.345  Hydrophilic surface: 95.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.