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IBS-ZINC05149879

 MMsINC code: MMs01924560
Type: Neutral
Formula: C15H27N7O2
SMILES:   O=[N+]([O-])c1c(nc(nc1N)NCCCN(C)C)N1CCC(CC1)C
InChI:   InChI=1/C15H27N7O2/c1-11-5-9-21(10-6-11)14-12(22(23)24)13(16)18-15(19-14)17-7-4-8-20(2)3/h11H,4-10H2,1-3H3,(H3,16,17,18,19)

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Potential Energy
Epot(MMFF94)=57.3969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.428 g/mol  logS: -3.11601  SlogP: 1.5669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0432557  Sterimol/B1: 2.15228  Sterimol/B2: 3.60824  Sterimol/B3: 3.66092
  Sterimol/B4: 8.40747  Sterimol/L: 18.5288 
 
 Surface and Volume Properties
  Accessible surface: 633.485  Positive charged surface: 510.022  Negative charged surface: 123.463  Volume: 328.25
  Hydrophobic surface: 418.152  Hydrophilic surface: 215.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01924561
IBS-ZINC05149879