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NCID-ZINC01602209

 MMsINC code: MMs02255087
Type: Neutral
Formula: C16H10F2N2
SMILES:   Fc1cc(ccc1)\C=C\c1c2cc(F)ccc2nnc1
InChI:   InChI=1/C16H10F2N2/c17-13-3-1-2-11(8-13)4-5-12-10-19-20-16-7-6-14(18)9-15(12)16/h1-10H/b5-4+

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Potential Energy
Epot(MMFF94)=80.049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.266 g/mol  logS: -5.11693  SlogP: 4.0784  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.95548e-06  Sterimol/B1: 2.10045  Sterimol/B2: 2.10801  Sterimol/B3: 4.2478
  Sterimol/B4: 5.23588  Sterimol/L: 14.7896 
 
 Surface and Volume Properties
  Accessible surface: 472.011  Positive charged surface: 203.729  Negative charged surface: 262.746  Volume: 244.5
  Hydrophobic surface: 422.307  Hydrophilic surface: 49.704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.