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PUBCHEM-ZINC06096851

 MMsINC code: MMs03542918
Type: Neutral
Formula: C12H11N3O
SMILES:   O=Nc1ccc(NNc2ccccc2)cc1
InChI:   InChI=1/C12H11N3O/c16-15-12-8-6-11(7-9-12)14-13-10-4-2-1-3-5-10/h1-9,13-14H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.0113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.24 g/mol  logS: -2.97786  SlogP: 3.5235  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.92986e-07  Sterimol/B1: 2.09926  Sterimol/B2: 2.10054  Sterimol/B3: 3.81453
  Sterimol/B4: 4.00194  Sterimol/L: 15.1428 
 
 Surface and Volume Properties
  Accessible surface: 429.002  Positive charged surface: 193.35  Negative charged surface: 235.652  Volume: 206.125
  Hydrophobic surface: 401.295  Hydrophilic surface: 27.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.