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PUBCHEM-ZINC05425432

 MMsINC code: MMs03266514
Type: Neutral
Formula: C6H4N4O2
SMILES:   O=[N+]([O-])c1cc2nn[nH]c2cc1
InChI:   InChI=1/C6H4N4O2/c11-10(12)4-1-2-5-6(3-4)8-9-7-5/h1-3H,(H,7,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.0668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.124 g/mol  logS: -1.94689  SlogP: 0.8661  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.34141e-06  Sterimol/B1: 2.09841  Sterimol/B2: 2.10085  Sterimol/B3: 2.66794
  Sterimol/B4: 4.89749  Sterimol/L: 10.3059 
 
 Surface and Volume Properties
  Accessible surface: 311.237  Positive charged surface: 110.651  Negative charged surface: 200.587  Volume: 128
  Hydrophobic surface: 123.032  Hydrophilic surface: 188.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.