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NCID-ZINC04787131

 MMsINC code: MMs02406147
Type: Neutral
Formula: C6H7N3O2
SMILES:   O=[N+]([O-])c1ccc(nc1)NC
InChI:   InChI=1/C6H7N3O2/c1-7-6-3-2-5(4-8-6)9(10)11/h2-4H,1H3,(H,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.141 g/mol  logS: -1.02469  SlogP: 1.0315  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.014133  Sterimol/B1: 2.37514  Sterimol/B2: 2.37525  Sterimol/B3: 3.31888
  Sterimol/B4: 3.8549  Sterimol/L: 11.5484 
 
 Surface and Volume Properties
  Accessible surface: 327.291  Positive charged surface: 201.796  Negative charged surface: 125.495  Volume: 134.75
  Hydrophobic surface: 190.78  Hydrophilic surface: 136.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.