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ENAMINE-ZINC03320137

 MMsINC code: MMs01369745
Type: Neutral
Formula: C16H10F3N5S
SMILES:   s1c2c(nc1Cn1nc(nn1)-c1cc(ccc1)C(F)(F)F)cccc2
InChI:   InChI=1/C16H10F3N5S/c17-16(18,19)11-5-3-4-10(8-11)15-21-23-24(22-15)9-14-20-12-6-1-2-7-13(12)25-14/h1-8H,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.6202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.351 g/mol  logS: -5.25651  SlogP: 4.5948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0978868  Sterimol/B1: 2.93784  Sterimol/B2: 3.2067  Sterimol/B3: 5.4454
  Sterimol/B4: 5.80124  Sterimol/L: 16.8892 
 
 Surface and Volume Properties
  Accessible surface: 580.995  Positive charged surface: 239.785  Negative charged surface: 341.21  Volume: 292.75
  Hydrophobic surface: 384.309  Hydrophilic surface: 196.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.