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PUBCHEM-ZINC00053981

 MMsINC code: MMs02630498
Type: Neutral
Formula: C9H8N2O2
SMILES:   o1nc(cc1CO)-c1ncccc1
InChI:   InChI=1/C9H8N2O2/c12-6-7-5-9(11-13-7)8-3-1-2-4-10-8/h1-5,12H,6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.5887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.175 g/mol  logS: -1.06101  SlogP: 1.4953  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0181365  Sterimol/B1: 2.38406  Sterimol/B2: 2.74937  Sterimol/B3: 2.84103
  Sterimol/B4: 4.83363  Sterimol/L: 12.9754 
 
 Surface and Volume Properties
  Accessible surface: 376.37  Positive charged surface: 229.943  Negative charged surface: 146.427  Volume: 163.875
  Hydrophobic surface: 264.972  Hydrophilic surface: 111.398
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.