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IBS-ZINC05187080

 MMsINC code: MMs01928464
Type: Neutral
Formula: C13H23N7O2
SMILES:   O=[N+]([O-])c1c(nc(nc1N)NCCCN)NC1CCCCC1
InChI:   InChI=1/C13H23N7O2/c14-7-4-8-16-13-18-11(15)10(20(21)22)12(19-13)17-9-5-2-1-3-6-9/h9H,1-8,14H2,(H4,15,16,17,18,19)

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Potential Energy
Epot(MMFF94)=5.11929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.374 g/mol  logS: -2.9803  SlogP: 1.4723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0499747  Sterimol/B1: 2.51559  Sterimol/B2: 3.15024  Sterimol/B3: 3.76216
  Sterimol/B4: 8.63724  Sterimol/L: 15.9625 
 
 Surface and Volume Properties
  Accessible surface: 580.082  Positive charged surface: 431.779  Negative charged surface: 148.304  Volume: 292.25
  Hydrophobic surface: 316.846  Hydrophilic surface: 263.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs01928465
IBS-ZINC05187080