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ACROSORGANICS-ZINC00008492

 MMsINC code: MMs00002747
Type: Neutral
Formula: C9H7NO
SMILES:   Oc1c2ncccc2ccc1
InChI:   InChI=1/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.0742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.161 g/mol  logS: -1.61147  SlogP: 1.9404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00718838  Sterimol/B1: 2.16534  Sterimol/B2: 2.21039  Sterimol/B3: 2.9847
  Sterimol/B4: 5.39073  Sterimol/L: 9.98795 
 
 Surface and Volume Properties
  Accessible surface: 321.12  Positive charged surface: 195.354  Negative charged surface: 120.23  Volume: 141.75
  Hydrophobic surface: 253.722  Hydrophilic surface: 67.398
 
 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.