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PUBCHEM-ZINC05425412

 MMsINC code: MMs03266501
Type: Neutral
Formula: C6H4N4O2
SMILES:   O=[N+]([O-])c1c2nn[nH]c2ccc1
InChI:   InChI=1/C6H4N4O2/c11-10(12)5-3-1-2-4-6(5)8-9-7-4/h1-3H,(H,7,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.6692 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: 1.24967e-06  Sterimol/B1: 2.097  Sterimol/B2: 2.1017  Sterimol/B3: 2.56193
  Sterimol/B4: 6.08165  Sterimol/L: 9.8599 
 
 Surface and Volume Properties
  Accessible surface: 308.116  Positive charged surface: 116.011  Negative charged surface: 192.106  Volume: 130.375
  Hydrophobic surface: 131.359  Hydrophilic surface: 176.757
 
 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.