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NCID-ZINC00155329

 MMsINC code: MMs02213590
Type: Neutral
Formula: C13H12N2O
SMILES:   O=C(c1ccc(N)cc1)c1ccc(N)cc1
InChI:   InChI=1/C13H12N2O/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8H,14-15H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.5853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.252 g/mol  logS: -2.89945  SlogP: 2.082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0233357  Sterimol/B1: 2.15828  Sterimol/B2: 3.05288  Sterimol/B3: 3.17182
  Sterimol/B4: 5.20948  Sterimol/L: 13.9834 
 
 Surface and Volume Properties
  Accessible surface: 424.165  Positive charged surface: 255.621  Negative charged surface: 168.544  Volume: 209.25
  Hydrophobic surface: 266.061  Hydrophilic surface: 158.104
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.