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IFLAB-ZINC05251098

 MMsINC code: MMs02082786
Type: Neutral
Formula: C14H14ClFN4O2
SMILES:   Clc1cc(NC(=O)C(=O)NCCCn2ccnc2)ccc1F
InChI:   InChI=1/C14H14ClFN4O2/c15-11-8-10(2-3-12(11)16)19-14(22)13(21)18-4-1-6-20-7-5-17-9-20/h2-3,5,7-9H,1,4,6H2,(H,18,21)(H,19,22)

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Potential Energy
Epot(MMFF94)=56.2729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.743 g/mol  logS: -3.28315  SlogP: 2.087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0296986  Sterimol/B1: 3.03753  Sterimol/B2: 3.20817  Sterimol/B3: 3.96508
  Sterimol/B4: 4.98686  Sterimol/L: 19.2461 
 
 Surface and Volume Properties
  Accessible surface: 564.289  Positive charged surface: 335.276  Negative charged surface: 229.013  Volume: 282.25
  Hydrophobic surface: 431.953  Hydrophilic surface: 132.336
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.