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ASINEX-ZINC00117861

 MMsINC code: MMs00077719
Type: Neutral
Formula: C13H22N5+
SMILES:   [NH2+]=C(Nc1nc(cc(n1)C)C)N1CCCCC1C
InChI:   InChI=1/C13H21N5/c1-9-8-10(2)16-13(15-9)17-12(14)18-7-5-4-6-11(18)3/h8,11H,4-7H2,1-3H3,(H2,14,15,16,17)/p+1/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=-68.0927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.354 g/mol  logS: -2.71131  SlogP: 0.49484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0461613  Sterimol/B1: 2.96191  Sterimol/B2: 3.60831  Sterimol/B3: 4.32571
  Sterimol/B4: 5.23197  Sterimol/L: 13.4567 
 
 Surface and Volume Properties
  Accessible surface: 503.073  Positive charged surface: 387.97  Negative charged surface: 115.103  Volume: 261.25
  Hydrophobic surface: 420.204  Hydrophilic surface: 82.869
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  Chiral centers: 1
 
 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


MMs00077720
ASINEX-ZINC00117861