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PUBCHEM-ZINC05162135

 MMsINC code: MMs03217604
Type: Neutral
Formula: C9H7NO2
SMILES:   O1C2C3OC3c3ncccc3C12
InChI:   InChI=1/C9H7NO2/c1-2-4-5(10-3-1)7-9(12-7)8-6(4)11-8/h1-3,6-9H/t6-,7+,8-,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.1157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.16 g/mol  logS: -0.95858  SlogP: 1.166  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0436548  Sterimol/B1: 2.097  Sterimol/B2: 2.96664  Sterimol/B3: 3.53793
  Sterimol/B4: 4.305  Sterimol/L: 9.92039 
 
 Surface and Volume Properties
  Accessible surface: 323.562  Positive charged surface: 223.077  Negative charged surface: 100.485  Volume: 147.625
  Hydrophobic surface: 256.765  Hydrophilic surface: 66.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.