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NCID-ZINC01646797

 MMsINC code: MMs02287417
Type: Neutral
Formula: C17H18ClN5O2
SMILES:   Clc1nc(nc2ncn(c12)CCCCOC(=O)C)Nc1ccccc1
InChI:   InChI=1/C17H18ClN5O2/c1-12(24)25-10-6-5-9-23-11-19-16-14(23)15(18)21-17(22-16)20-13-7-3-2-4-8-13/h2-4,7-8,11H,5-6,9-10H2,1H3,(H,20,21,22)

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Potential Energy
Epot(MMFF94)=26.8321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.817 g/mol  logS: -5.45263  SlogP: 3.833  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0261927  Sterimol/B1: 3.02874  Sterimol/B2: 3.4235  Sterimol/B3: 3.4756
  Sterimol/B4: 8.2558  Sterimol/L: 19.1904 
 
 Surface and Volume Properties
  Accessible surface: 623.826  Positive charged surface: 386  Negative charged surface: 237.827  Volume: 327.875
  Hydrophobic surface: 481.463  Hydrophilic surface: 142.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.