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IBS-ZINC04306259

 MMsINC code: MMs01883730
Type: Neutral
Formula: C16H26N6O3
SMILES:   O1C(CN(CC1C)c1nc(nc(N)c1[N+](=O)[O-])N1CC(CCC1)C)C
InChI:   InChI=1/C16H26N6O3/c1-10-5-4-6-20(7-10)16-18-14(17)13(22(23)24)15(19-16)21-8-11(2)25-12(3)9-21/h10-12H,4-9H2,1-3H3,(H2,17,18,19)/t10-,11-,12+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.423 g/mol  logS: -3.77975  SlogP: 1.8169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139184  Sterimol/B1: 4.30834  Sterimol/B2: 4.80549  Sterimol/B3: 5.2063
  Sterimol/B4: 6.02729  Sterimol/L: 15.3115 
 
 Surface and Volume Properties
  Accessible surface: 607.85  Positive charged surface: 440.501  Negative charged surface: 167.349  Volume: 330
  Hydrophobic surface: 374.605  Hydrophilic surface: 233.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.