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CHEMBRIDGE-ZINC05027970

 MMsINC code: MMs00828919
Type: Neutral
Formula: C17H19ClN4O4
SMILES:   Clc1cccc(NC(=O)c2oc([N+](=O)[O-])cc2)c1N1CCN(CC1)CC
InChI:   InChI=1/C17H19ClN4O4/c1-2-20-8-10-21(11-9-20)16-12(18)4-3-5-13(16)19-17(23)14-6-7-15(26-14)22(24)25/h3-7H,2,8-11H2,1H3,(H,19,23)

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Potential Energy
Epot(MMFF94)=190.496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.816 g/mol  logS: -5.24357  SlogP: 3.2354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0924833  Sterimol/B1: 2.41042  Sterimol/B2: 4.1522  Sterimol/B3: 4.72219
  Sterimol/B4: 9.2853  Sterimol/L: 14.7722 
 
 Surface and Volume Properties
  Accessible surface: 605.692  Positive charged surface: 345.729  Negative charged surface: 259.964  Volume: 326.25
  Hydrophobic surface: 430.881  Hydrophilic surface: 174.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00828920
CHEMBRIDGE-ZINC05027970