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IBS-ZINC04306169

 MMsINC code: MMs01883707
Type: Neutral
Formula: C15H24N6O3
SMILES:   O1CCCC1CNc1nc(nc(N)c1[N+](=O)[O-])NC1CCCCC1
InChI:   InChI=1/C15H24N6O3/c16-13-12(21(22)23)14(17-9-11-7-4-8-24-11)20-15(19-13)18-10-5-2-1-3-6-10/h10-11H,1-9H2,(H4,16,17,18,19,20)/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.0971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.396 g/mol  logS: -3.78219  SlogP: 2.3025  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0458856  Sterimol/B1: 2.85833  Sterimol/B2: 3.02764  Sterimol/B3: 3.61036
  Sterimol/B4: 7.22698  Sterimol/L: 17.2748 
 
 Surface and Volume Properties
  Accessible surface: 608.492  Positive charged surface: 451.153  Negative charged surface: 157.339  Volume: 312.5
  Hydrophobic surface: 405.184  Hydrophilic surface: 203.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.