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ASINEX-ZINC06110310

 MMsINC code: MMs00441590
Type: Neutral
Formula: C15H17ClN4O2
SMILES:   Clc1cc(NC(=O)C(=O)NCCCn2ccnc2)ccc1C
InChI:   InChI=1/C15H17ClN4O2/c1-11-3-4-12(9-13(11)16)19-15(22)14(21)18-5-2-7-20-8-6-17-10-20/h3-4,6,8-10H,2,5,7H2,1H3,(H,18,21)(H,19,22)

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Potential Energy
Epot(MMFF94)=60.1394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.78 g/mol  logS: -3.14864  SlogP: 2.25632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0257063  Sterimol/B1: 3.31871  Sterimol/B2: 3.72625  Sterimol/B3: 3.72898
  Sterimol/B4: 5.35768  Sterimol/L: 19.437 
 
 Surface and Volume Properties
  Accessible surface: 598.492  Positive charged surface: 378.099  Negative charged surface: 220.393  Volume: 293.125
  Hydrophobic surface: 460.837  Hydrophilic surface: 137.655
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.