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KEYORGANICS-ZINC01397314

 MMsINC code: MMs02104004
Type: Neutral
Formula: C17H11ClF3N5O
SMILES:   Clc1cc(cnc1NC(=O)c1cnc(nc1C)-c1ccncc1)C(F)(F)F
InChI:   InChI=1/C17H11ClF3N5O/c1-9-12(8-24-14(25-9)10-2-4-22-5-3-10)16(27)26-15-13(18)6-11(7-23-15)17(19,20)21/h2-8H,1H3,(H,23,26,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.1735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.756 g/mol  logS: -4.8426  SlogP: 4.47802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00516289  Sterimol/B1: 2.15364  Sterimol/B2: 2.18933  Sterimol/B3: 2.89187
  Sterimol/B4: 7.97179  Sterimol/L: 18.7068 
 
 Surface and Volume Properties
  Accessible surface: 594.211  Positive charged surface: 319.136  Negative charged surface: 269.944  Volume: 314
  Hydrophobic surface: 417.284  Hydrophilic surface: 176.927
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.