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CHEMBRIDGE-ZINC02869434

 MMsINC code: MMs00730024
Type: Neutral
Formula: C14H13N3O
SMILES:   O=C1Nc2n(ncc2C(=C1)C)Cc1ccccc1
InChI:   InChI=1/C14H13N3O/c1-10-7-13(18)16-14-12(10)8-15-17(14)9-11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.4569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.278 g/mol  logS: -2.9548  SlogP: 2.5532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125254  Sterimol/B1: 2.62816  Sterimol/B2: 3.53687  Sterimol/B3: 4.7625
  Sterimol/B4: 5.84325  Sterimol/L: 13.0085 
 
 Surface and Volume Properties
  Accessible surface: 453.78  Positive charged surface: 262.477  Negative charged surface: 191.303  Volume: 233.375
  Hydrophobic surface: 367.706  Hydrophilic surface: 86.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.