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NCID-ZINC01691399

 MMsINC code: MMs02323493
Type: Neutral
Formula: C7H8ClF3N4
SMILES:   Clc1nc(C(F)(F)F)c(N)c(n1)NCC
InChI:   InChI=1/C7H8ClF3N4/c1-2-13-5-3(12)4(7(9,10)11)14-6(8)15-5/h2,12H2,1H3,(H,13,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.616 g/mol  logS: -2.98905  SlogP: 2.4743  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0343298  Sterimol/B1: 2.61658  Sterimol/B2: 2.65738  Sterimol/B3: 3.28669
  Sterimol/B4: 6.52115  Sterimol/L: 12.3308 
 
 Surface and Volume Properties
  Accessible surface: 404.562  Positive charged surface: 186.498  Negative charged surface: 218.064  Volume: 179.625
  Hydrophobic surface: 189.475  Hydrophilic surface: 215.087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.