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NCID-ZINC01694212

 MMsINC code: MMs02325479
Type: Neutral
Formula: C7H6F3N5
SMILES:   FC(F)(F)c1nc(nc2n(cnc12)C)N
InChI:   InChI=1/C7H6F3N5/c1-15-2-12-3-4(7(8,9)10)13-6(11)14-5(3)15/h2H,1H3,(H2,11,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.1071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.154 g/mol  logS: -2.89804  SlogP: 1.635  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0369906  Sterimol/B1: 2.51331  Sterimol/B2: 2.81615  Sterimol/B3: 4.53311
  Sterimol/B4: 4.82603  Sterimol/L: 10.6774 
 
 Surface and Volume Properties
  Accessible surface: 371.845  Positive charged surface: 232.436  Negative charged surface: 139.409  Volume: 161
  Hydrophobic surface: 146.102  Hydrophilic surface: 225.743
 
 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.