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NCID-ZINC04404450

 MMsINC code: MMs02385192
Type: Neutral
Formula: C6H4N2O2
SMILES:   O=Nc1ccc(N=O)cc1
InChI:   InChI=1/C6H4N2O2/c9-7-5-1-2-6(8-10)4-3-5/h1-4H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.85 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 136.11 g/mol  logS: -2.29876  SlogP: 2.4824  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.78518e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09926  Sterimol/B3: 2.42114
  Sterimol/B4: 4.85886  Sterimol/L: 10.1687 
 
 Surface and Volume Properties
  Accessible surface: 287.214  Positive charged surface: 91.3256  Negative charged surface: 195.889  Volume: 115.375
  Hydrophobic surface: 268.009  Hydrophilic surface: 19.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.