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KEYORGANICS-ZINC04050769

MMsINC code: MMs02119019

Type: Neutral
Formula: C17H16ClF3N4O
SMILES:   Clc1cc(cnc1CC(=O)N1CCN(CC1)c1ncccc1)C(F)(F)F
InChI:   InChI=1/C17H16ClF3N4O/c18-13-9-12(17(19,20)21)11-23-14(13)10-16(26)25-7-5-24(6-8-25)15-3-1-2-4-22-15/h1-4,9,11H,5-8,10H2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=124.774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.789 g/mol  logS: -3.09582  SlogP: 3.35157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0599996  Sterimol/B1: 2.19497  Sterimol/B2: 4.21275  Sterimol/B3: 4.58436
  Sterimol/B4: 5.17549  Sterimol/L: 18.5691 
 
 Surface and Volume Properties
  Accessible surface: 596.144  Positive charged surface: 335.218  Negative charged surface: 260.926  Volume: 320.125
  Hydrophobic surface: 437.097  Hydrophilic surface: 159.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.