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IBS-ZINC05180647

 MMsINC code: MMs01928103
Type: Neutral
Formula: C13H20N6O2
SMILES:   O=[N+]([O-])c1c(nc(nc1N)NCC=C)N1CCCCCC1
InChI:   InChI=1/C13H20N6O2/c1-2-7-15-13-16-11(14)10(19(20)21)12(17-13)18-8-5-3-4-6-9-18/h2H,1,3-9H2,(H3,14,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.6168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.343 g/mol  logS: -3.19913  SlogP: 1.9453  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513685  Sterimol/B1: 2.54702  Sterimol/B2: 3.37956  Sterimol/B3: 3.9096
  Sterimol/B4: 6.99199  Sterimol/L: 15.5158 
 
 Surface and Volume Properties
  Accessible surface: 522.953  Positive charged surface: 360.354  Negative charged surface: 162.599  Volume: 274.375
  Hydrophobic surface: 280.867  Hydrophilic surface: 242.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.