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APOLLO-ZINC00161315

 MMsINC code: MMs00046152
Type: Neutral
Formula: C6H4N2O2
SMILES:   o1nc2cc(O)ccc2n1
InChI:   InChI=1/C6H4N2O2/c9-4-1-2-5-6(3-4)8-10-7-5/h1-3,9H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.0767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 136.11 g/mol  logS: -1.47758  SlogP: 0.9284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.01182  Sterimol/B1: 2.15345  Sterimol/B2: 2.21744  Sterimol/B3: 2.99036
  Sterimol/B4: 4.8599  Sterimol/L: 9.17767 
 
 Surface and Volume Properties
  Accessible surface: 280.469  Positive charged surface: 146.783  Negative charged surface: 133.686  Volume: 113
  Hydrophobic surface: 126.812  Hydrophilic surface: 153.657
 
 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.