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IBS-ZINC05100546

 MMsINC code: MMs01922622
Type: Neutral
Formula: C13H22N6O4
SMILES:   O(CCNc1nc(N2CCCCC2)c([N+](=O)[O-])c(n1)N)CCO
InChI:   InChI=1/C13H22N6O4/c14-11-10(19(21)22)12(18-5-2-1-3-6-18)17-13(16-11)15-4-8-23-9-7-20/h20H,1-9H2,(H3,14,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.5453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.357 g/mol  logS: -2.44123  SlogP: 0.3781  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0906164  Sterimol/B1: 2.13121  Sterimol/B2: 3.49062  Sterimol/B3: 4.24526
  Sterimol/B4: 8.88317  Sterimol/L: 14.8368 
 
 Surface and Volume Properties
  Accessible surface: 598.737  Positive charged surface: 465.46  Negative charged surface: 133.277  Volume: 295.125
  Hydrophobic surface: 355.673  Hydrophilic surface: 243.064
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.