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ASINEX-ZINC04370635

 MMsINC code: MMs00327577
Type: Neutral
Formula: C17H15Cl2N5O2
SMILES:   Clc1cc(ccc1Cl)CN1c2n(c3c(n2)N(C)C(=O)N(C)C3=O)C=C1C
InChI:   InChI=1/C17H15Cl2N5O2/c1-9-7-24-13-14(21(2)17(26)22(3)15(13)25)20-16(24)23(9)8-10-4-5-11(18)12(19)6-10/h4-7H,8H2,1-3H3

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Potential Energy
Epot(MMFF94)=49.973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.246 g/mol  logS: -4.94828  SlogP: 3.9366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0943418  Sterimol/B1: 2.43335  Sterimol/B2: 3.32626  Sterimol/B3: 5.18729
  Sterimol/B4: 8.12688  Sterimol/L: 16.0781 
 
 Surface and Volume Properties
  Accessible surface: 595.064  Positive charged surface: 329.1  Negative charged surface: 265.963  Volume: 330.5
  Hydrophobic surface: 486.7  Hydrophilic surface: 108.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.