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ASINEX-ZINC00820977

 MMsINC code: MMs00181005
Type: Neutral
Formula: C15H13ClN4O2
SMILES:   Clc1cc(NC(=O)c2c3n(nc2)C(=CC(=N3)C)C)c(O)cc1
InChI:   InChI=1/C15H13ClN4O2/c1-8-5-9(2)20-14(18-8)11(7-17-20)15(22)19-12-6-10(16)3-4-13(12)21/h3-7,21H,1-2H3,(H,19,22)

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Potential Energy
Epot(MMFF94)=84.3652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.748 g/mol  logS: -3.55909  SlogP: 3.4612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.023686  Sterimol/B1: 2.3074  Sterimol/B2: 2.51151  Sterimol/B3: 3.55138
  Sterimol/B4: 7.35314  Sterimol/L: 15.7121 
 
 Surface and Volume Properties
  Accessible surface: 545.826  Positive charged surface: 291.556  Negative charged surface: 254.27  Volume: 278.25
  Hydrophobic surface: 437.743  Hydrophilic surface: 108.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.