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IFLAB-ZINC04479167

 MMsINC code: MMs02052646
Type: Neutral
Formula: C18H11Cl2FN4O
SMILES:   Clc1cccc(F)c1CN1C=Nc2n(ncc2C1=O)-c1cc(Cl)ccc1
InChI:   InChI=1/C18H11Cl2FN4O/c19-11-3-1-4-12(7-11)25-17-13(8-23-25)18(26)24(10-22-17)9-14-15(20)5-2-6-16(14)21/h1-8,10H,9H2

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Potential Energy
Epot(MMFF94)=82.2081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.217 g/mol  logS: -5.97837  SlogP: 4.9004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102459  Sterimol/B1: 2.73957  Sterimol/B2: 4.8153  Sterimol/B3: 5.19473
  Sterimol/B4: 5.48774  Sterimol/L: 15.4959 
 
 Surface and Volume Properties
  Accessible surface: 577.203  Positive charged surface: 266.863  Negative charged surface: 310.34  Volume: 319.75
  Hydrophobic surface: 508.137  Hydrophilic surface: 69.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.