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PUBCHEM-ZINC05249674

 MMsINC code: MMs03228104
Type: Neutral
Formula: C13H22N6O2
SMILES:   O=[N+]([O-])c1c(nc(nc1N)NC(CC)C)N1CCCCC1
InChI:   InChI=1/C13H22N6O2/c1-3-9(2)15-13-16-11(14)10(19(20)21)12(17-13)18-7-5-4-6-8-18/h9H,3-8H2,1-2H3,(H3,14,15,16,17)/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.359 g/mol  logS: -3.35732  SlogP: 2.1677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127288  Sterimol/B1: 2.17924  Sterimol/B2: 2.32122  Sterimol/B3: 5.38896
  Sterimol/B4: 7.53509  Sterimol/L: 14.1068 
 
 Surface and Volume Properties
  Accessible surface: 543.937  Positive charged surface: 390.124  Negative charged surface: 153.813  Volume: 280.875
  Hydrophobic surface: 334.051  Hydrophilic surface: 209.886
 
 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.