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PUBCHEM-ZINC04115584

 MMsINC code: MMs03092596
Type: Neutral
Formula: C9H12N2O3
SMILES:   O(CCC)c1cc(N)c([N+](=O)[O-])cc1
InChI:   InChI=1/C9H12N2O3/c1-2-5-14-7-3-4-9(11(12)13)8(10)6-7/h3-4,6H,2,5,10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.206 g/mol  logS: -2.47535  SlogP: 1.9658  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0201113  Sterimol/B1: 2.42295  Sterimol/B2: 2.45551  Sterimol/B3: 3.71269
  Sterimol/B4: 4.19897  Sterimol/L: 13.8915 
 
 Surface and Volume Properties
  Accessible surface: 399.904  Positive charged surface: 236.021  Negative charged surface: 163.883  Volume: 181
  Hydrophobic surface: 244.656  Hydrophilic surface: 155.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.