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COMGENEX-ZINC04798698

 MMsINC code: MMs01162738
Type: Neutral
Formula: C21H16ClFN4O
SMILES:   Clc1ccccc1-n1nc(cc1C(=O)Nc1ccc(F)cc1)-c1n(ccc1)C
InChI:   InChI=1/C21H16ClFN4O/c1-26-12-4-7-19(26)17-13-20(21(28)24-15-10-8-14(23)9-11-15)27(25-17)18-6-3-2-5-16(18)22/h2-13H,1H3,(H,24,28)

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Potential Energy
Epot(MMFF94)=106.479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.837 g/mol  logS: -5.39218  SlogP: 5.2818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0440722  Sterimol/B1: 3.15331  Sterimol/B2: 3.94851  Sterimol/B3: 3.95269
  Sterimol/B4: 8.44973  Sterimol/L: 16.9306 
 
 Surface and Volume Properties
  Accessible surface: 632.166  Positive charged surface: 312.597  Negative charged surface: 319.569  Volume: 352.875
  Hydrophobic surface: 567.073  Hydrophilic surface: 65.093
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.