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NANOSIN-ZINC01507335

 MMsINC code: MMs02195424
Type: Neutral
Formula: C7H6N2O2
SMILES:   o1c(nnc1C)-c1occc1
InChI:   InChI=1/C7H6N2O2/c1-5-8-9-7(11-5)6-3-2-4-10-6/h2-4H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.3153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.137 g/mol  logS: -2.91165  SlogP: 1.63802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0108126  Sterimol/B1: 2.09798  Sterimol/B2: 2.51202  Sterimol/B3: 3.05454
  Sterimol/B4: 3.86482  Sterimol/L: 11.8409 
 
 Surface and Volume Properties
  Accessible surface: 332.565  Positive charged surface: 162.491  Negative charged surface: 170.074  Volume: 135.125
  Hydrophobic surface: 239.653  Hydrophilic surface: 92.912
 
 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.