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ASINEX-ZINC00290781

 MMsINC code: MMs00110525
Type: Neutral
Formula: C13H14ClN5O2
SMILES:   Clc1nc(nc(n1)NCC(OC)=O)Nc1ccc(cc1)C
InChI:   InChI=1/C13H14ClN5O2/c1-8-3-5-9(6-4-8)16-13-18-11(14)17-12(19-13)15-7-10(20)21-2/h3-6H,7H2,1-2H3,(H2,15,16,17,18,19)

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Potential Energy
Epot(MMFF94)=-6.95099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.741 g/mol  logS: -5.28858  SlogP: 2.16192  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0142775  Sterimol/B1: 2.7147  Sterimol/B2: 3.1691  Sterimol/B3: 4.64687
  Sterimol/B4: 4.8323  Sterimol/L: 19.0963 
 
 Surface and Volume Properties
  Accessible surface: 560.368  Positive charged surface: 346.138  Negative charged surface: 214.231  Volume: 273.5
  Hydrophobic surface: 408.724  Hydrophilic surface: 151.644
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.