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PUBCHEM-ZINC05138779

 MMsINC code: MMs03210780
Type: Neutral
Formula: C13H17N3O5
SMILES:   O=Cc1c([N+](=O)[O-])c(NC(CC)CC)c([N+](=O)[O-])cc1C
InChI:   InChI=1/C13H17N3O5/c1-4-9(5-2)14-12-11(15(18)19)6-8(3)10(7-17)13(12)16(20)21/h6-7,9,14H,4-5H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.295 g/mol  logS: -4.29979  SlogP: 3.22442  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.147036  Sterimol/B1: 2.18146  Sterimol/B2: 3.33077  Sterimol/B3: 4.8567
  Sterimol/B4: 7.11337  Sterimol/L: 12.0061 
 
 Surface and Volume Properties
  Accessible surface: 454.011  Positive charged surface: 251.019  Negative charged surface: 202.992  Volume: 260.75
  Hydrophobic surface: 265.858  Hydrophilic surface: 188.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.