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IBS-ZINC05100953

 MMsINC code: MMs01922844
Type: Neutral
Formula: C15H25N7O2
SMILES:   O=[N+]([O-])c1c(nc(nc1N)N1CCCCC1)N1CCN(CC1)CC
InChI:   InChI=1/C15H25N7O2/c1-2-19-8-10-20(11-9-19)14-12(22(23)24)13(16)17-15(18-14)21-6-4-3-5-7-21/h2-11H2,1H3,(H2,16,17,18)

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Potential Energy
Epot(MMFF94)=120.789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.412 g/mol  logS: -3.00602  SlogP: 1.0992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0749505  Sterimol/B1: 2.72409  Sterimol/B2: 2.89228  Sterimol/B3: 4.41791
  Sterimol/B4: 8.39618  Sterimol/L: 15.8505 
 
 Surface and Volume Properties
  Accessible surface: 586.94  Positive charged surface: 453.201  Negative charged surface: 133.739  Volume: 315.5
  Hydrophobic surface: 392.897  Hydrophilic surface: 194.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01922845
IBS-ZINC05100953