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CHEMBRIDGE-ZINC00229048

 MMsINC code: MMs00596881
Type: Neutral
Formula: C9H7N5O2
SMILES:   O=[N+]([O-])c1ccccc1\C=N\n1cnnc1
InChI:   InChI=1/C9H7N5O2/c15-14(16)9-4-2-1-3-8(9)5-12-13-6-10-11-7-13/h1-7H/b12-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.0201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.188 g/mol  logS: -2.67476  SlogP: 1.0685  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0225479  Sterimol/B1: 2.51564  Sterimol/B2: 2.58099  Sterimol/B3: 2.80444
  Sterimol/B4: 6.75738  Sterimol/L: 12.8283 
 
 Surface and Volume Properties
  Accessible surface: 400.752  Positive charged surface: 203.754  Negative charged surface: 196.998  Volume: 184.375
  Hydrophobic surface: 259.958  Hydrophilic surface: 140.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.