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PUBCHEM-ZINC02783499

 MMsINC code: MMs02925186
Type: Neutral
Formula: C14H11ClF2N4
SMILES:   Clc1ccc(cc1)C1Nc2n(ncc2C#N)C(C1)C(F)F
InChI:   InChI=1/C14H11ClF2N4/c15-10-3-1-8(2-4-10)11-5-12(13(16)17)21-14(20-11)9(6-18)7-19-21/h1-4,7,11-13,20H,5H2/t11-,12+/m0/s1

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Potential Energy
Epot(MMFF94)=93.0124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.719 g/mol  logS: -3.55449  SlogP: 4.38218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117481  Sterimol/B1: 2.41424  Sterimol/B2: 4.56453  Sterimol/B3: 4.80428
  Sterimol/B4: 6.80792  Sterimol/L: 14.6657 
 
 Surface and Volume Properties
  Accessible surface: 500.313  Positive charged surface: 245.536  Negative charged surface: 254.777  Volume: 260.5
  Hydrophobic surface: 332.61  Hydrophilic surface: 167.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.