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PUBCHEM-ZINC05275220

 MMsINC code: MMs03229800
Type: Neutral
Formula: C9H12N2O3
SMILES:   OC(CNc1ccc([N+](=O)[O-])cc1)C
InChI:   InChI=1/C9H12N2O3/c1-7(12)6-10-8-2-4-9(5-3-8)11(13)14/h2-5,7,10,12H,6H2,1H3/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.7208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.206 g/mol  logS: -2.09624  SlogP: 1.3875  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0253009  Sterimol/B1: 2.36599  Sterimol/B2: 2.89874  Sterimol/B3: 2.98537
  Sterimol/B4: 4.77546  Sterimol/L: 14.0679 
 
 Surface and Volume Properties
  Accessible surface: 405.549  Positive charged surface: 222.513  Negative charged surface: 183.036  Volume: 182
  Hydrophobic surface: 237.878  Hydrophilic surface: 167.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.