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PUBCHEM-ZINC00331958

 MMsINC code: MMs02656856
Type: Neutral
Formula: C9H7NO
SMILES:   O1C2C=CC1c1c2ccnc1
InChI:   InChI=1/C9H7NO/c1-2-9-7-5-10-4-3-6(7)8(1)11-9/h1-5,8-9H/t8-,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.4509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.161 g/mol  logS: -1.02  SlogP: 1.9548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157638  Sterimol/B1: 2.55238  Sterimol/B2: 2.9115  Sterimol/B3: 3.28911
  Sterimol/B4: 5.26898  Sterimol/L: 9.25533 
 
 Surface and Volume Properties
  Accessible surface: 312.13  Positive charged surface: 215.402  Negative charged surface: 96.7282  Volume: 140
  Hydrophobic surface: 221.953  Hydrophilic surface: 90.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.