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NCID-ZINC05432868

 MMsINC code: MMs02461594
Type: Neutral
Formula: C9H13N2O3+
SMILES:   o1c(ccc1[N+](=O)[O-])\C=C/[N+](C)(C)C
InChI:   InChI=1/C9H13N2O3/c1-11(2,3)7-6-8-4-5-9(14-8)10(12)13/h4-7H,1-3H3/q+1/b7-6-

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Potential Energy
Epot(MMFF94)=130.602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.214 g/mol  logS: -2.25158  SlogP: 1.8647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143799  Sterimol/B1: 2.30411  Sterimol/B2: 4.02902  Sterimol/B3: 4.7017
  Sterimol/B4: 5.09473  Sterimol/L: 10.8258 
 
 Surface and Volume Properties
  Accessible surface: 368.535  Positive charged surface: 241.71  Negative charged surface: 126.825  Volume: 181.625
  Hydrophobic surface: 229.641  Hydrophilic surface: 138.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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.