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ENAMINE-ZINC05429463

 MMsINC code: MMs01612127
Type: Neutral
Formula: C9H8N2O4
SMILES:   O(CC#N)c1ccc(OC)cc1[N+](=O)[O-]
InChI:   InChI=1/C9H8N2O4/c1-14-7-2-3-9(15-5-4-10)8(6-7)11(12)13/h2-3,6H,5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.173 g/mol  logS: -2.65324  SlogP: 1.50578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0184259  Sterimol/B1: 2.37467  Sterimol/B2: 2.3769  Sterimol/B3: 2.66383
  Sterimol/B4: 6.32043  Sterimol/L: 13.8704 
 
 Surface and Volume Properties
  Accessible surface: 401.209  Positive charged surface: 225.379  Negative charged surface: 175.83  Volume: 180.625
  Hydrophobic surface: 218.191  Hydrophilic surface: 183.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.