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PUBCHEM-ZINC02766612

 MMsINC code: MMs02920282
Type: Neutral
Formula: C14H10ClF3N4
SMILES:   ClC(F)(F)C1n2ncc(c2NC(C1)c1ccc(F)cc1)C#N
InChI:   InChI=1/C14H10ClF3N4/c15-14(17,18)12-5-11(8-1-3-10(16)4-2-8)21-13-9(6-19)7-20-22(12)13/h1-4,7,11-12,21H,5H2/t11-,12+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.6813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.709 g/mol  logS: -4.11165  SlogP: 4.43438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125594  Sterimol/B1: 2.42426  Sterimol/B2: 4.88206  Sterimol/B3: 5.519
  Sterimol/B4: 6.77325  Sterimol/L: 13.7422 
 
 Surface and Volume Properties
  Accessible surface: 499.392  Positive charged surface: 222.129  Negative charged surface: 277.263  Volume: 262.125
  Hydrophobic surface: 284.129  Hydrophilic surface: 215.263
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.