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ENAMINE-ZINC06085665

 MMsINC code: MMs01654754
Type: Neutral
Formula: C17H17ClN4O5
SMILES:   Clc1cc(NC(=O)CN2CCN(CC2)C(=O)c2occc2)c([N+](=O)[O-])cc1
InChI:   InChI=1/C17H17ClN4O5/c18-12-3-4-14(22(25)26)13(10-12)19-16(23)11-20-5-7-21(8-6-20)17(24)15-2-1-9-27-15/h1-4,9-10H,5-8,11H2,(H,19,23)

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Potential Energy
Epot(MMFF94)=136.557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.799 g/mol  logS: -4.74427  SlogP: 2.2377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0821059  Sterimol/B1: 2.97531  Sterimol/B2: 4.08137  Sterimol/B3: 6.04703
  Sterimol/B4: 7.40958  Sterimol/L: 16.7045 
 
 Surface and Volume Properties
  Accessible surface: 622.749  Positive charged surface: 329.597  Negative charged surface: 293.152  Volume: 332
  Hydrophobic surface: 486.521  Hydrophilic surface: 136.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01654755
ENAMINE-ZINC06085665