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NCID-ZINC05519278

 MMsINC code: MMs02470001
Type: Neutral
Formula: C17H32ClN5
SMILES:   Clc1nc(nc(n1)NCC)N(CCCCCC)CCCCCC
InChI:   InChI=1/C17H32ClN5/c1-4-7-9-11-13-23(14-12-10-8-5-2)17-21-15(18)20-16(22-17)19-6-3/h4-14H2,1-3H3,(H,19,20,21,22)

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Potential Energy
Epot(MMFF94)=-57.7496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.931 g/mol  logS: -7.19007  SlogP: 4.9238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0562825  Sterimol/B1: 2.55143  Sterimol/B2: 5.32592  Sterimol/B3: 6.7102
  Sterimol/B4: 8.03512  Sterimol/L: 17.3254 
 
 Surface and Volume Properties
  Accessible surface: 714.423  Positive charged surface: 527.027  Negative charged surface: 187.397  Volume: 361.625
  Hydrophobic surface: 573.912  Hydrophilic surface: 140.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.