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ENAMINE-ZINC03450274

 MMsINC code: MMs01449996
Type: Neutral
Formula: C19H16ClF4N5O
SMILES:   Clc1cc(cnc1N1CCN(CC1)Cc1oc(nn1)-c1ccc(F)cc1)C(F)(F)F
InChI:   InChI=1/C19H16ClF4N5O/c20-15-9-13(19(22,23)24)10-25-17(15)29-7-5-28(6-8-29)11-16-26-27-18(30-16)12-1-3-14(21)4-2-12/h1-4,9-10H,5-8,11H2

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Potential Energy
Epot(MMFF94)=153.314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.816 g/mol  logS: -6.06471  SlogP: 4.843  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0646053  Sterimol/B1: 2.57924  Sterimol/B2: 3.94222  Sterimol/B3: 5.89559
  Sterimol/B4: 6.15727  Sterimol/L: 19.2191 
 
 Surface and Volume Properties
  Accessible surface: 659.97  Positive charged surface: 329.714  Negative charged surface: 330.256  Volume: 358.75
  Hydrophobic surface: 474.032  Hydrophilic surface: 185.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs01449997
ENAMINE-ZINC03450274