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ASINEX-ZINC00815249

 MMsINC code: MMs00178274
Type: Neutral
Formula: C14H10ClF2N5O
SMILES:   Clc1ccccc1NC(=O)c1nc2n(n1)C(=CC(=N2)C)C(F)F
InChI:   InChI=1/C14H10ClF2N5O/c1-7-6-10(11(16)17)22-14(18-7)20-12(21-22)13(23)19-9-5-3-2-4-8(9)15/h2-6,11H,1H3,(H,19,23)

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Potential Energy
Epot(MMFF94)=90.9963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.717 g/mol  logS: -4.72655  SlogP: 3.8157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0149449  Sterimol/B1: 2.36527  Sterimol/B2: 2.74353  Sterimol/B3: 3.244
  Sterimol/B4: 6.93373  Sterimol/L: 16.6475 
 
 Surface and Volume Properties
  Accessible surface: 539.065  Positive charged surface: 245.274  Negative charged surface: 293.791  Volume: 270.125
  Hydrophobic surface: 350.088  Hydrophilic surface: 188.977
 
 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.