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ACROSORGANICS-ZINC00158602

 MMsINC code: MMs00005835
Type: Neutral
Formula: C10H7NO
SMILES:   O=Cc1nc2c(cc1)cccc2
InChI:   InChI=1/C10H7NO/c12-7-9-6-5-8-3-1-2-4-10(8)11-9/h1-7H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.6199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.172 g/mol  logS: -2.13245  SlogP: 2.0473  Reactive groups: 1
 
 Topological Properties
  Globularity: 1.52389e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.0981  Sterimol/B3: 3.87483
  Sterimol/B4: 4.41158  Sterimol/L: 11.0931 
 
 Surface and Volume Properties
  Accessible surface: 340.469  Positive charged surface: 180.355  Negative charged surface: 154.579  Volume: 154.75
  Hydrophobic surface: 251.485  Hydrophilic surface: 88.984
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.