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ENAMINE-ZINC00075265

 MMsINC code: MMs01223181
Type: Tautomer
Formula: C17H15N3O4
SMILES:   Oc1ccccc1C1=NNC(=O)C1C(C[N+](=O)[O-])c1ccccc1
InChI:   InChI=1/C17H15N3O4/c21-14-9-5-4-8-12(14)16-15(17(22)19-18-16)13(10-20(23)24)11-6-2-1-3-7-11/h1-9,13,15,21H,10H2,(H,19,22)/t13-,15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.324 g/mol  logS: -4.07706  SlogP: 1.9028  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.398076  Sterimol/B1: 2.48629  Sterimol/B2: 3.0723  Sterimol/B3: 6.23009
  Sterimol/B4: 7.82209  Sterimol/L: 11.849 
 
 Surface and Volume Properties
  Accessible surface: 504.054  Positive charged surface: 273.61  Negative charged surface: 230.444  Volume: 288.25
  Hydrophobic surface: 316.756  Hydrophilic surface: 187.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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MMs01223180
ENAMINE-ZINC00075265