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PUBCHEM-ZINC03091384

 MMsINC code: MMs02992228
Type: Neutral
Formula: C9H13N2O3+
SMILES:   O(CC)c1[n+](cc([N+](=O)[O-])cc1)CC
InChI:   InChI=1/C9H13N2O3/c1-3-10-7-8(11(12)13)5-6-9(10)14-4-2/h5-7H,3-4H2,1-2H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.214 g/mol  logS: -1.80265  SlogP: 1.5673  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0651047  Sterimol/B1: 2.13574  Sterimol/B2: 2.52111  Sterimol/B3: 3.42181
  Sterimol/B4: 7.07037  Sterimol/L: 12.5453 
 
 Surface and Volume Properties
  Accessible surface: 401.168  Positive charged surface: 247.933  Negative charged surface: 153.235  Volume: 185
  Hydrophobic surface: 244.807  Hydrophilic surface: 156.361
 
 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.