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PUBCHEM-ZINC05829235

 MMsINC code: MMs03404427
Type: Ionized
Formula: C9H26N7O2+3
SMILES:   O=[N+]([O-])N\C(=N/CCCC([NH3+])C[NH2+]CCC[NH3+])\N
InChI:   InChI=1/C9H23N7O2/c10-4-2-5-13-7-8(11)3-1-6-14-9(12)15-16(17)18/h8,13H,1-7,10-11H2,(H3,12,14,15)/p+3/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=24.5556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.354 g/mol  logS: -0.35952  SlogP: -4.3315  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0291305  Sterimol/B1: 2.9103  Sterimol/B2: 3.29326  Sterimol/B3: 3.32927
  Sterimol/B4: 5.12223  Sterimol/L: 19.9882 
 
 Surface and Volume Properties
  Accessible surface: 565.391  Positive charged surface: 452.988  Negative charged surface: 112.403  Volume: 263.625
  Hydrophobic surface: 217.209  Hydrophilic surface: 348.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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: 0
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Parent related molecule:


MMs03404426
PUBCHEM-ZINC05829235