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PUBCHEM-ZINC05666617

 MMsINC code: MMs03340360
Type: Ionized
Formula: C15H24N6O2+2
SMILES:   O=C1NC(=O)N(C=2NC(=[N+]3CC[NH+](CC3)C)N(C1=2)C\C=C/C)C
InChI:   InChI=1/C15H22N6O2/c1-4-5-6-21-11-12(19(3)15(23)17-13(11)22)16-14(21)20-9-7-18(2)8-10-20/h4-5H,6-10H2,1-3H3,(H,17,22,23)/p+2/b5-4-

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Potential Energy
Epot(MMFF94)=30.7207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.397 g/mol  logS: -1.59737  SlogP: -2.2848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0768099  Sterimol/B1: 2.56149  Sterimol/B2: 3.34706  Sterimol/B3: 3.78761
  Sterimol/B4: 9.92416  Sterimol/L: 14.4438 
 
 Surface and Volume Properties
  Accessible surface: 558.177  Positive charged surface: 464.355  Negative charged surface: 93.8222  Volume: 314.125
  Hydrophobic surface: 350.98  Hydrophilic surface: 207.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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MMs03340359
PUBCHEM-ZINC05666617