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NCID-ZINC01555407

 MMsINC code: MMs02219109
Type: Neutral
Formula: C6H7N3O2
SMILES:   O=[N+]([O-])c1cc(N)cc(N)c1
InChI:   InChI=1/C6H7N3O2/c7-4-1-5(8)3-6(2-4)9(10)11/h1-3H,7-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.4848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.141 g/mol  logS: -1.61687  SlogP: 0.7592  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.34736e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09797  Sterimol/B3: 4.55743
  Sterimol/B4: 4.55929  Sterimol/L: 9.23996 
 
 Surface and Volume Properties
  Accessible surface: 318.51  Positive charged surface: 168.478  Negative charged surface: 150.033  Volume: 129.5
  Hydrophobic surface: 113.018  Hydrophilic surface: 205.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 0  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.