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NCID-ZINC01698695

 MMsINC code: MMs02329002
Type: Tautomer
Formula: C11H30N10+4
SMILES:   [NH3+]CCN(CC[NH3+])c1nc(nc(n1)NCC[NH3+])NCC[NH3+]
InChI:   InChI=1/C11H26N10/c12-1-5-16-9-18-10(17-6-2-13)20-11(19-9)21(7-3-14)8-4-15/h1-8,12-15H2,(H2,16,17,18,19,20)/p+4

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Potential Energy
Epot(MMFF94)=-2.68482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.431 g/mol  logS: -0.44363  SlogP: -5.5306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105463  Sterimol/B1: 2.34505  Sterimol/B2: 3.17691  Sterimol/B3: 4.59316
  Sterimol/B4: 10.0355  Sterimol/L: 13.3146 
 
 Surface and Volume Properties
  Accessible surface: 643.387  Positive charged surface: 631.495  Negative charged surface: 11.8916  Volume: 313.5
  Hydrophobic surface: 228.482  Hydrophilic surface: 414.905
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 4
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs02329001
NCID-ZINC01698695