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IBS-ZINC02436122

 MMsINC code: MMs01863568
Type: Neutral
Formula: C17H19ClN4O2
SMILES:   Clc1ccc(cc1)-c1c2n(nc1)C(NCCOCCO)=CC(=N2)C
InChI:   InChI=1/C17H19ClN4O2/c1-12-10-16(19-6-8-24-9-7-23)22-17(21-12)15(11-20-22)13-2-4-14(18)5-3-13/h2-5,10-11,19,23H,6-9H2,1H3

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Potential Energy
Epot(MMFF94)=111.632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.818 g/mol  logS: -4.13307  SlogP: 2.7064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0475052  Sterimol/B1: 2.21943  Sterimol/B2: 2.93377  Sterimol/B3: 4.43255
  Sterimol/B4: 8.18243  Sterimol/L: 18.9561 
 
 Surface and Volume Properties
  Accessible surface: 634.954  Positive charged surface: 415.138  Negative charged surface: 219.816  Volume: 324.125
  Hydrophobic surface: 535.414  Hydrophilic surface: 99.54
 
 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.