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KEYORGANICS-ZINC01393926

 MMsINC code: MMs02101763
Type: Neutral
Formula: C14H8ClF3N4O2
SMILES:   Clc1cc(cnc1Oc1ccc(N2C=NNC2=O)cc1)C(F)(F)F
InChI:   InChI=1/C14H8ClF3N4O2/c15-11-5-8(14(16,17)18)6-19-12(11)24-10-3-1-9(2-4-10)22-7-20-21-13(22)23/h1-7H,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.1298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.691 g/mol  logS: -4.58799  SlogP: 4.3305  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0695261  Sterimol/B1: 2.41253  Sterimol/B2: 3.66607  Sterimol/B3: 4.7545
  Sterimol/B4: 5.32558  Sterimol/L: 16.1234 
 
 Surface and Volume Properties
  Accessible surface: 532.939  Positive charged surface: 226.721  Negative charged surface: 306.218  Volume: 270
  Hydrophobic surface: 284.796  Hydrophilic surface: 248.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.