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CHEMDIV-ZINC04787264

 MMsINC code: MMs00953998
Type: Neutral
Formula: C19H14ClF3N6O
SMILES:   Clc1ccc(NC(=O)C=2C(n3nc(nc3NC=2C)C(F)(F)F)c2ccncc2)cc1
InChI:   InChI=1/C19H14ClF3N6O/c1-10-14(16(30)26-13-4-2-12(20)3-5-13)15(11-6-8-24-9-7-11)29-18(25-10)27-17(28-29)19(21,22)23/h2-9,15H,1H3,(H,26,30)(H,25,27,28)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=124.358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.809 g/mol  logS: -5.1416  SlogP: 4.6799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132567  Sterimol/B1: 2.17743  Sterimol/B2: 3.99246  Sterimol/B3: 4.88803
  Sterimol/B4: 9.15232  Sterimol/L: 18.1862 
 
 Surface and Volume Properties
  Accessible surface: 633.452  Positive charged surface: 292.998  Negative charged surface: 340.454  Volume: 352.75
  Hydrophobic surface: 411.544  Hydrophilic surface: 221.908
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.