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ASINEX-ZINC04943406

 MMsINC code: MMs00407961
Type: Neutral
Formula: C16H15Cl2N5O3
SMILES:   Clc1cc(NC(=O)CCn2c3c(nc2)N(C)C(=O)N(C)C3=O)cc(Cl)c1
InChI:   InChI=1/C16H15Cl2N5O3/c1-21-14-13(15(25)22(2)16(21)26)23(8-19-14)4-3-12(24)20-11-6-9(17)5-10(18)7-11/h5-8H,3-4H2,1-2H3,(H,20,24)

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Potential Energy
Epot(MMFF94)=6.21285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.234 g/mol  logS: -4.03526  SlogP: 3.1269  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0507785  Sterimol/B1: 3.50574  Sterimol/B2: 3.58087  Sterimol/B3: 4.68188
  Sterimol/B4: 6.32901  Sterimol/L: 18.4114 
 
 Surface and Volume Properties
  Accessible surface: 621.331  Positive charged surface: 364.688  Negative charged surface: 256.644  Volume: 329.5
  Hydrophobic surface: 490.288  Hydrophilic surface: 131.043
 
 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.