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PUBCHEM-ZINC00546231

 MMsINC code: MMs02701568
Type: Neutral
Formula: C14H7F3N4S
SMILES:   s1c2nc(cc(c2c(N)c1C#N)C(F)(F)F)-c1ccncc1
InChI:   InChI=1/C14H7F3N4S/c15-14(16,17)8-5-9(7-1-3-20-4-2-7)21-13-11(8)12(19)10(6-18)22-13/h1-5H,19H2

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Potential Energy
Epot(MMFF94)=76.8331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.298 g/mol  logS: -4.80999  SlogP: 4.14248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0079066  Sterimol/B1: 2.63635  Sterimol/B2: 2.63977  Sterimol/B3: 3.46065
  Sterimol/B4: 6.37776  Sterimol/L: 14.9847 
 
 Surface and Volume Properties
  Accessible surface: 475.889  Positive charged surface: 211.961  Negative charged surface: 253.358  Volume: 251.875
  Hydrophobic surface: 242.166  Hydrophilic surface: 233.723
 
 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.