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PUBCHEM-ZINC05829235

 MMsINC code: MMs03404426
Type: Neutral
Formula: C9H23N7O2
SMILES:   O=[N+]([O-])N\C(=N/CCCC(N)CNCCCN)\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)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=-3.27459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.33 g/mol  logS: -0.43269  SlogP: -1.8717  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0324281  Sterimol/B1: 3.17172  Sterimol/B2: 3.21796  Sterimol/B3: 3.32085
  Sterimol/B4: 5.70972  Sterimol/L: 18.6276 
 
 Surface and Volume Properties
  Accessible surface: 547.189  Positive charged surface: 403.892  Negative charged surface: 143.297  Volume: 253
  Hydrophobic surface: 236.563  Hydrophilic surface: 310.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03404427
PUBCHEM-ZINC05829235