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PUBCHEM-ZINC02772065

 MMsINC code: MMs02921628
Type: Neutral
Formula: C15H17N3O6
SMILES:   Oc1ccc(cc1[N+](=O)[O-])C1NC(=O)NC(=C)C1C(OCCC)=O
InChI:   InChI=1/C15H17N3O6/c1-3-6-24-14(20)12-8(2)16-15(21)17-13(12)9-4-5-11(19)10(7-9)18(22)23/h4-5,7,12-13,19H,2-3,6H2,1H3,(H2,16,17,21)/t12-,13+/m1/s1

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Potential Energy
Epot(MMFF94)=61.5402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.316 g/mol  logS: -3.20476  SlogP: 1.8329  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.103201  Sterimol/B1: 3.86456  Sterimol/B2: 4.44782  Sterimol/B3: 4.52747
  Sterimol/B4: 5.86803  Sterimol/L: 16.5398 
 
 Surface and Volume Properties
  Accessible surface: 559.435  Positive charged surface: 328.92  Negative charged surface: 230.515  Volume: 290.75
  Hydrophobic surface: 280.639  Hydrophilic surface: 278.796
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Ions/Tautomers related molecules: no related molecules available.