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MAYBRIDGE-ZINC01047041

 MMsINC code: MMs02156729
Type: Neutral
Formula: C17H10ClFN4O2
SMILES:   Clc1cccc(F)c1-c1noc(C)c1-c1onc(n1)-c1ncccc1
InChI:   InChI=1/C17H10ClFN4O2/c1-9-13(15(22-24-9)14-10(18)5-4-6-11(14)19)17-21-16(23-25-17)12-7-2-3-8-20-12/h2-8H,1H3

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Potential Energy
Epot(MMFF94)=101.456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.744 g/mol  logS: -7.13242  SlogP: 4.55452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0360439  Sterimol/B1: 2.44739  Sterimol/B2: 3.25285  Sterimol/B3: 4.04768
  Sterimol/B4: 8.73887  Sterimol/L: 15.8256 
 
 Surface and Volume Properties
  Accessible surface: 559.638  Positive charged surface: 266.733  Negative charged surface: 292.905  Volume: 299.125
  Hydrophobic surface: 480.278  Hydrophilic surface: 79.36
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.