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ASINEX-ZINC04966615

 MMsINC code: MMs00415367
Type: Neutral
Formula: C15H15ClN6O2
SMILES:   Clc1ccccc1Cn1nnc2c1ncnc2NCC(OCC)=O
InChI:   InChI=1/C15H15ClN6O2/c1-2-24-12(23)7-17-14-13-15(19-9-18-14)22(21-20-13)8-10-5-3-4-6-11(10)16/h3-6,9H,2,7-8H2,1H3,(H,17,18,19)

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Potential Energy
Epot(MMFF94)=85.6218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.778 g/mol  logS: -4.06332  SlogP: 2.1644  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0607279  Sterimol/B1: 3.62456  Sterimol/B2: 3.7314  Sterimol/B3: 4.66488
  Sterimol/B4: 5.2288  Sterimol/L: 18.5029 
 
 Surface and Volume Properties
  Accessible surface: 583.117  Positive charged surface: 369.692  Negative charged surface: 213.425  Volume: 301.375
  Hydrophobic surface: 386.677  Hydrophilic surface: 196.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.