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OTAVA-ZINC02889041

 MMsINC code: MMs02581180
Type: Neutral
Formula: C20H12ClF2N3
SMILES:   Clc1cc(Nc2nnc(c3c2cccc3)-c2ccc(F)cc2)ccc1F
InChI:   InChI=1/C20H12ClF2N3/c21-17-11-14(9-10-18(17)23)24-20-16-4-2-1-3-15(16)19(25-26-20)12-5-7-13(22)8-6-12/h1-11H,(H,24,26)

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Potential Energy
Epot(MMFF94)=122.772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.786 g/mol  logS: -7.64845  SlogP: 5.972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325585  Sterimol/B1: 2.72919  Sterimol/B2: 3.0221  Sterimol/B3: 3.53437
  Sterimol/B4: 8.9649  Sterimol/L: 16.194 
 
 Surface and Volume Properties
  Accessible surface: 574.463  Positive charged surface: 240.725  Negative charged surface: 321.929  Volume: 316.375
  Hydrophobic surface: 528.88  Hydrophilic surface: 45.583
 
 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.