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PUBCHEM-ZINC00337648

 MMsINC code: MMs02658262
Type: Neutral
Formula: C9H7N3O2
SMILES:   O=[N+]([O-])c1cc(ccc1)-c1[nH]cnc1
InChI:   InChI=1/C9H7N3O2/c13-12(14)8-3-1-2-7(4-8)9-5-10-6-11-9/h1-6H,(H,10,11)

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Potential Energy
Epot(MMFF94)=43.8276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.174 g/mol  logS: -3.17451  SlogP: 1.9849  Reactive groups: 0
 
 Topological Properties
  Globularity: 9.5698e-07  Sterimol/B1: 2.09706  Sterimol/B2: 2.09877  Sterimol/B3: 2.53167
  Sterimol/B4: 6.3251  Sterimol/L: 12.5001 
 
 Surface and Volume Properties
  Accessible surface: 363.993  Positive charged surface: 192.104  Negative charged surface: 171.889  Volume: 167.75
  Hydrophobic surface: 235.38  Hydrophilic surface: 128.613
 
 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.