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CHEMSTAR-ZINC04544201

 MMsINC code: MMs01115991
Type: Neutral
Formula: C14H6F7N3O2
SMILES:   Fc1c(C(F)(F)F)c(F)c(F)c(N\N=C\c2ccc([N+](=O)[O-])cc2)c1F
InChI:   InChI=1/C14H6F7N3O2/c15-9-8(14(19,20)21)10(16)12(18)13(11(9)17)23-22-5-6-1-3-7(4-2-6)24(25)26/h1-5,23H/b22-5+

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Potential Energy
Epot(MMFF94)=88.7325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.207 g/mol  logS: -6.03361  SlogP: 4.9275  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00682795  Sterimol/B1: 2.52941  Sterimol/B2: 2.62125  Sterimol/B3: 2.95231
  Sterimol/B4: 5.85085  Sterimol/L: 17.4476 
 
 Surface and Volume Properties
  Accessible surface: 525.313  Positive charged surface: 180.003  Negative charged surface: 345.31  Volume: 263.5
  Hydrophobic surface: 304.379  Hydrophilic surface: 220.934
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.