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PUBCHEM-ZINC05032199

 MMsINC code: MMs03191011
Type: Neutral
Formula: C16H26N6O3
SMILES:   O1C(CN(CC1C)c1nc(NC2CCCCC2)c([N+](=O)[O-])c(n1)N)C
InChI:   InChI=1/C16H26N6O3/c1-10-8-21(9-11(2)25-10)16-19-14(17)13(22(23)24)15(20-16)18-12-6-4-3-5-7-12/h10-12H,3-9H2,1-2H3,(H3,17,18,19,20)/t10-,11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.423 g/mol  logS: -4.16402  SlogP: 2.3252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0757864  Sterimol/B1: 2.79339  Sterimol/B2: 4.18159  Sterimol/B3: 5.48701
  Sterimol/B4: 6.84316  Sterimol/L: 15.254 
 
 Surface and Volume Properties
  Accessible surface: 611.732  Positive charged surface: 435.569  Negative charged surface: 176.163  Volume: 329.375
  Hydrophobic surface: 382.661  Hydrophilic surface: 229.071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03191012
PUBCHEM-ZINC05032199