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PUBCHEM-ZINC05032207

 MMsINC code: MMs03191015
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-/m0/s1

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Potential Energy
Epot(MMFF94)=87.7411 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: 0.116897  Sterimol/B1: 2.17978  Sterimol/B2: 4.516  Sterimol/B3: 5.78171
  Sterimol/B4: 7.5624  Sterimol/L: 14.042 
 
 Surface and Volume Properties
  Accessible surface: 597.269  Positive charged surface: 425.946  Negative charged surface: 171.323  Volume: 328.875
  Hydrophobic surface: 373.249  Hydrophilic surface: 224.02
 
 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


MMs03191016
PUBCHEM-ZINC05032207