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IBS-ZINC00543377

 MMsINC code: MMs01751610
Type: Neutral
Formula: C15H15ClN4O
SMILES:   Clc1cc2c3ncnc(NCC4OCCC4)c3[nH]c2cc1
InChI:   InChI=1/C15H15ClN4O/c16-9-3-4-12-11(6-9)13-14(20-12)15(19-8-18-13)17-7-10-2-1-5-21-10/h3-4,6,8,10,20H,1-2,5,7H2,(H,17,18,19)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=36.5127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.765 g/mol  logS: -3.93015  SlogP: 3.3554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0250254  Sterimol/B1: 2.76115  Sterimol/B2: 2.99219  Sterimol/B3: 3.26366
  Sterimol/B4: 7.29978  Sterimol/L: 17.7611 
 
 Surface and Volume Properties
  Accessible surface: 539.602  Positive charged surface: 343.362  Negative charged surface: 190.428  Volume: 273.375
  Hydrophobic surface: 427.639  Hydrophilic surface: 111.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.