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KEYORGANICS-ZINC01383329

 MMsINC code: MMs02094603
Type: Neutral
Formula: C19H13ClF3N5O3
SMILES:   Clc1cc(cnc1Oc1ccc(NC=2N=C(OC(=O)C=2C#N)N(C)C)cc1)C(F)(F)F
InChI:   InChI=1/C19H13ClF3N5O3/c1-28(2)18-27-15(13(8-24)17(29)31-18)26-11-3-5-12(6-4-11)30-16-14(20)7-10(9-25-16)19(21,22)23/h3-7,9,26H,1-2H3

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Potential Energy
Epot(MMFF94)=75.1654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.792 g/mol  logS: -5.91683  SlogP: 4.47908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0675251  Sterimol/B1: 3.23134  Sterimol/B2: 3.97756  Sterimol/B3: 4.16987
  Sterimol/B4: 9.0579  Sterimol/L: 18.0403 
 
 Surface and Volume Properties
  Accessible surface: 679.198  Positive charged surface: 354.031  Negative charged surface: 325.168  Volume: 361.625
  Hydrophobic surface: 411.77  Hydrophilic surface: 267.428
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.