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NCID-ZINC01593982

 MMsINC code: MMs02248347
Type: Neutral
Formula: C15H23N6+
SMILES:   [nH+]1c2nc(nc(N3CCCCC3)c2[nH]c1)N1CCCCC1
InChI:   InChI=1/C15H22N6/c1-3-7-20(8-4-1)14-12-13(17-11-16-12)18-15(19-14)21-9-5-2-6-10-21/h11H,1-10H2,(H,16,17,18,19)/p+1

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Potential Energy
Epot(MMFF94)=6.67355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.391 g/mol  logS: -3.72367  SlogP: 1.7526  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0596342  Sterimol/B1: 2.41616  Sterimol/B2: 3.30492  Sterimol/B3: 3.58929
  Sterimol/B4: 8.65912  Sterimol/L: 14.1816 
 
 Surface and Volume Properties
  Accessible surface: 530.18  Positive charged surface: 475.782  Negative charged surface: 54.3981  Volume: 289.125
  Hydrophobic surface: 387.393  Hydrophilic surface: 142.787
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules


MMs02248348
NCID-ZINC01593982