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ASINEX-ZINC00381689

 MMsINC code: MMs00127716
Type: Neutral
Formula: C14H12ClFN4O3
SMILES:   Clc1cccc(F)c1Cn1c2c(nc1O)N(C)C(=O)N(C)C2=O
InChI:   InChI=1/C14H12ClFN4O3/c1-18-11-10(12(21)19(2)14(18)23)20(13(22)17-11)6-7-8(15)4-3-5-9(7)16/h3-5H,6H2,1-2H3,(H,17,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.6207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.726 g/mol  logS: -3.72529  SlogP: 2.3377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128262  Sterimol/B1: 2.36569  Sterimol/B2: 3.00612  Sterimol/B3: 4.88106
  Sterimol/B4: 6.63197  Sterimol/L: 13.0519 
 
 Surface and Volume Properties
  Accessible surface: 499.183  Positive charged surface: 322.401  Negative charged surface: 176.781  Volume: 275.125
  Hydrophobic surface: 363.19  Hydrophilic surface: 135.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.