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PUBCHEM-ZINC06886176

 MMsINC code: MMs03890572
Type: Neutral
Formula: C13H4F4N4
SMILES:   Fc1c(C#N)c(F)c(F)c(-n2nnc3c2cccc3)c1F
InChI:   InChI=1/C13H4F4N4/c14-9-6(5-18)10(15)12(17)13(11(9)16)21-8-4-2-1-3-7(8)19-20-21/h1-4H

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Potential Energy
Epot(MMFF94)=51.1482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.195 g/mol  logS: -4.40538  SlogP: 2.84858  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.045878  Sterimol/B1: 2.38959  Sterimol/B2: 3.21527  Sterimol/B3: 3.30242
  Sterimol/B4: 4.82285  Sterimol/L: 14.552 
 
 Surface and Volume Properties
  Accessible surface: 438.357  Positive charged surface: 154.53  Negative charged surface: 283.827  Volume: 223.375
  Hydrophobic surface: 307.207  Hydrophilic surface: 131.15
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.