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IBS-ZINC00515246

 MMsINC code: MMs01743709
Type: Neutral
Formula: C9H13N2O2+
SMILES:   O=[N+]([O-])c1c(cc([n+](C)c1C)C)C
InChI:   InChI=1/C9H13N2O2/c1-6-5-7(2)10(4)8(3)9(6)11(12)13/h5H,1-4H3/q+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.2693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.215 g/mol  logS: -1.57384  SlogP: 1.70376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0707898  Sterimol/B1: 2.79241  Sterimol/B2: 2.85273  Sterimol/B3: 2.8771
  Sterimol/B4: 6.06007  Sterimol/L: 9.55299 
 
 Surface and Volume Properties
  Accessible surface: 370.02  Positive charged surface: 219.604  Negative charged surface: 150.415  Volume: 177.875
  Hydrophobic surface: 267.071  Hydrophilic surface: 102.949
 
 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.