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CHEMBLOCK-ZINC04502354

 MMsINC code: MMs00554751
Type: Neutral
Formula: C7H15N5+2
SMILES:   [NH+]=1C[NH+](CN(C#N)C=1N)CCC
InChI:   InChI=1/C7H13N5/c1-2-3-11-5-10-7(9)12(4-8)6-11/h2-3,5-6H2,1H3,(H2,9,10)/p+2

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Potential Energy
Epot(MMFF94)=-118.62 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.232 g/mol  logS: -0.07036  SlogP: -3.61172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0705146  Sterimol/B1: 2.78323  Sterimol/B2: 3.36855  Sterimol/B3: 3.79945
  Sterimol/B4: 4.4927  Sterimol/L: 12.0205 
 
 Surface and Volume Properties
  Accessible surface: 379.891  Positive charged surface: 295.748  Negative charged surface: 84.1428  Volume: 175.125
  Hydrophobic surface: 170.332  Hydrophilic surface: 209.559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Ions/Tautomers related molecules


MMs00554752
CHEMBLOCK-ZINC04502354