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KEYORGANICS-ZINC00169194

 MMsINC code: MMs02093129
Type: Neutral
Formula: C7H5N3O2
SMILES:   O=[N+]([O-])c1c2c([nH]nc2)ccc1
InChI:   InChI=1/C7H5N3O2/c11-10(12)7-3-1-2-6-5(7)4-8-9-6/h1-4H,(H,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.1598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.136 g/mol  logS: -2.45783  SlogP: 1.4711  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.97627e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09842  Sterimol/B3: 2.56243
  Sterimol/B4: 6.50558  Sterimol/L: 9.85981 
 
 Surface and Volume Properties
  Accessible surface: 314.104  Positive charged surface: 148.602  Negative charged surface: 159.691  Volume: 136.25
  Hydrophobic surface: 178.63  Hydrophilic surface: 135.474
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.