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NCID-ZINC01842849

 MMsINC code: MMs02370930
Type: Neutral
Formula: C15H30ClN7
SMILES:   Clc1nc(nc(n1)NCCN(CC)CC)NCCN(CC)CC
InChI:   InChI=1/C15H30ClN7/c1-5-22(6-2)11-9-17-14-19-13(16)20-15(21-14)18-10-12-23(7-3)8-4/h5-12H2,1-4H3,(H2,17,18,19,20,21)

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Potential Energy
Epot(MMFF94)=-20.1599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.907 g/mol  logS: -3.68725  SlogP: 2.0324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0225676  Sterimol/B1: 2.19818  Sterimol/B2: 3.39019  Sterimol/B3: 3.95391
  Sterimol/B4: 7.45928  Sterimol/L: 19.6249 
 
 Surface and Volume Properties
  Accessible surface: 689.995  Positive charged surface: 499.487  Negative charged surface: 190.508  Volume: 351.75
  Hydrophobic surface: 493.229  Hydrophilic surface: 196.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs02370931
NCID-ZINC01842849