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ENAMINE-ZINC06202486

 MMsINC code: MMs01659607
Type: Neutral
Formula: C20H16ClF3N4
SMILES:   Clc1ccc(cc1)C1n2nc(nc2NC(C)=C1Cc1ccccc1)C(F)(F)F
InChI:   InChI=1/C20H16ClF3N4/c1-12-16(11-13-5-3-2-4-6-13)17(14-7-9-15(21)10-8-14)28-19(25-12)26-18(27-28)20(22,23)24/h2-10,17H,11H2,1H3,(H,25,26,27)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.823 g/mol  logS: -6.23268  SlogP: 5.88887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.337149  Sterimol/B1: 2.41062  Sterimol/B2: 5.65269  Sterimol/B3: 7.62803
  Sterimol/B4: 7.66185  Sterimol/L: 13.6604 
 
 Surface and Volume Properties
  Accessible surface: 611.239  Positive charged surface: 251.224  Negative charged surface: 360.016  Volume: 344.625
  Hydrophobic surface: 426.294  Hydrophilic surface: 184.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.