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IBS-ZINC05163418

 MMsINC code: MMs01926182
Type: Neutral
Formula: C13H23N7O3
SMILES:   O1CCN(CC1)c1nc(nc(N)c1[N+](=O)[O-])NCCCN(C)C
InChI:   InChI=1/C13H23N7O3/c1-18(2)5-3-4-15-13-16-11(14)10(20(21)22)12(17-13)19-6-8-23-9-7-19/h3-9H2,1-2H3,(H3,14,15,16,17)

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Potential Energy
Epot(MMFF94)=80.3252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.373 g/mol  logS: -2.13812  SlogP: 0.1672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0509955  Sterimol/B1: 2.70975  Sterimol/B2: 2.8097  Sterimol/B3: 4.52484
  Sterimol/B4: 7.38033  Sterimol/L: 16.9181 
 
 Surface and Volume Properties
  Accessible surface: 592.714  Positive charged surface: 489.316  Negative charged surface: 103.398  Volume: 302.125
  Hydrophobic surface: 385.378  Hydrophilic surface: 207.336
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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


MMs01926183
IBS-ZINC05163418