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IBS-ZINC05143832

 MMsINC code: MMs01924229
Type: Neutral
Formula: C14H24N6O2
SMILES:   O=[N+]([O-])c1c(nc(nc1N)N(CC)CC)N1CCC(CC1)C
InChI:   InChI=1/C14H24N6O2/c1-4-18(5-2)14-16-12(15)11(20(21)22)13(17-14)19-8-6-10(3)7-9-19/h10H,4-9H2,1-3H3,(H2,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.2273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.386 g/mol  logS: -3.80172  SlogP: 2.0495  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112972  Sterimol/B1: 2.5012  Sterimol/B2: 4.882  Sterimol/B3: 4.98158
  Sterimol/B4: 6.18867  Sterimol/L: 14.853 
 
 Surface and Volume Properties
  Accessible surface: 555.335  Positive charged surface: 401.188  Negative charged surface: 154.147  Volume: 299.125
  Hydrophobic surface: 323.614  Hydrophilic surface: 231.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.