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PUBCHEM-ZINC05030595

 MMsINC code: MMs03190776
Type: Neutral
Formula: C15H24N6O3
SMILES:   O1C(CN(CC1C)c1nc(N2CCCCC2)c([N+](=O)[O-])c(n1)N)C
InChI:   InChI=1/C15H24N6O3/c1-10-8-20(9-11(2)24-10)15-17-13(16)12(21(22)23)14(18-15)19-6-4-3-5-7-19/h10-11H,3-9H2,1-2H3,(H2,16,17,18)/t10-,11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.34 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.396 g/mol  logS: -3.57798  SlogP: 1.5709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0847772  Sterimol/B1: 3.5122  Sterimol/B2: 3.73015  Sterimol/B3: 5.51909
  Sterimol/B4: 5.52285  Sterimol/L: 15.1589 
 
 Surface and Volume Properties
  Accessible surface: 576.322  Positive charged surface: 419.752  Negative charged surface: 156.57  Volume: 312.5
  Hydrophobic surface: 358.226  Hydrophilic surface: 218.096
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.