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PUBCHEM-ZINC05829268

 MMsINC code: MMs03404453
Type: Neutral
Formula: C8H21N7O2
SMILES:   O=[N+]([O-])N\C(=N/CCCC(N)CNCCN)\N
InChI:   InChI=1/C8H21N7O2/c9-3-5-12-6-7(10)2-1-4-13-8(11)14-15(16)17/h7,12H,1-6,9-10H2,(H3,11,13,14)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=2.91354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.303 g/mol  logS: -0.23092  SlogP: -2.2618  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0382468  Sterimol/B1: 3.13856  Sterimol/B2: 3.15864  Sterimol/B3: 3.32195
  Sterimol/B4: 5.66417  Sterimol/L: 17.4017 
 
 Surface and Volume Properties
  Accessible surface: 516.05  Positive charged surface: 380.895  Negative charged surface: 135.155  Volume: 236
  Hydrophobic surface: 208.478  Hydrophilic surface: 307.572
 
 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: 1
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Ions/Tautomers related molecules


MMs03404454
PUBCHEM-ZINC05829268