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MAYBRIDGE-ZINC02548356

 MMsINC code: MMs02159612
Type: Neutral
Formula: C9H5NO
SMILES:   o1c2c(cc(cc2)C#N)cc1
InChI:   InChI=1/C9H5NO/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-5H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.0815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.145 g/mol  logS: -3.18114  SlogP: 2.30448  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.36233e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09847  Sterimol/B3: 3.15178
  Sterimol/B4: 4.75606  Sterimol/L: 11.4032 
 
 Surface and Volume Properties
  Accessible surface: 321.764  Positive charged surface: 147.344  Negative charged surface: 168.333  Volume: 140.125
  Hydrophobic surface: 230.067  Hydrophilic surface: 91.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.