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IBS-ZINC05164604

 MMsINC code: MMs01926936
Type: Neutral
Formula: C13H20N6O2
SMILES:   O=[N+]([O-])c1c(nc(nc1N)NCC=C)N1CC(CCC1)C
InChI:   InChI=1/C13H20N6O2/c1-3-6-15-13-16-11(14)10(19(20)21)12(17-13)18-7-4-5-9(2)8-18/h3,9H,1,4-8H2,2H3,(H3,14,15,16,17)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=45.9316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.343 g/mol  logS: -3.19913  SlogP: 1.8012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116531  Sterimol/B1: 2.44836  Sterimol/B2: 2.90167  Sterimol/B3: 6.03775
  Sterimol/B4: 7.22225  Sterimol/L: 14.8777 
 
 Surface and Volume Properties
  Accessible surface: 547.631  Positive charged surface: 375.63  Negative charged surface: 172.001  Volume: 276.625
  Hydrophobic surface: 283.284  Hydrophilic surface: 264.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.