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NCID-ZINC05812288

 MMsINC code: MMs02501450
Type: Neutral
Formula: C19H22ClN5O3
SMILES:   Clc1ccc(Nc2nc(nc3n(cnc23)C2CC(OCC2O)OCC)C)cc1
InChI:   InChI=1/C19H22ClN5O3/c1-3-27-16-8-14(15(26)9-28-16)25-10-21-17-18(22-11(2)23-19(17)25)24-13-6-4-12(20)5-7-13/h4-7,10,14-16,26H,3,8-9H2,1-2H3,(H,22,23,24)/t14-,15+,16+/m0/s1

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Potential Energy
Epot(MMFF94)=124.087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.87 g/mol  logS: -4.6654  SlogP: 3.31212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0764278  Sterimol/B1: 2.36778  Sterimol/B2: 2.90664  Sterimol/B3: 5.41987
  Sterimol/B4: 7.70952  Sterimol/L: 19.6948 
 
 Surface and Volume Properties
  Accessible surface: 669.011  Positive charged surface: 432.732  Negative charged surface: 236.279  Volume: 361.125
  Hydrophobic surface: 518.679  Hydrophilic surface: 150.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.