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PUBCHEM-ZINC06613808

 MMsINC code: MMs03818894
Type: Neutral
Formula: C17H19N3O6
SMILES:   O(C(=O)C1C(NC(=O)NC1=C)c1cc([N+](=O)[O-])c(O)cc1)C1CCCC1
InChI:   InChI=1/C17H19N3O6/c1-9-14(16(22)26-11-4-2-3-5-11)15(19-17(23)18-9)10-6-7-13(21)12(8-10)20(24)25/h6-8,11,14-15,21H,1-5H2,(H2,18,19,23)/t14-,15-/m0/s1

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Potential Energy
Epot(MMFF94)=70.8502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.354 g/mol  logS: -3.6317  SlogP: 2.3655  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.237678  Sterimol/B1: 2.25808  Sterimol/B2: 2.72561  Sterimol/B3: 5.82339
  Sterimol/B4: 9.58184  Sterimol/L: 12.0489 
 
 Surface and Volume Properties
  Accessible surface: 558.613  Positive charged surface: 323.763  Negative charged surface: 234.85  Volume: 317.5
  Hydrophobic surface: 313.538  Hydrophilic surface: 245.075
 
 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.