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PUBCHEM-ZINC01002450

MMsINC code: MMs02754143

Type: Neutral
Formula: C15H19N5O3
SMILES:   O=C(Nc1ccc(N(CC)CC)cc1)c1n(ncc1[N+](=O)[O-])C
InChI:   InChI=1/C15H19N5O3/c1-4-19(5-2)12-8-6-11(7-9-12)17-15(21)14-13(20(22)23)10-16-18(14)3/h6-10H,4-5H2,1-3H3,(H,17,21)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=75.9242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.349 g/mol  logS: -3.2099  SlogP: 2.786  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1035  Sterimol/B1: 2.22304  Sterimol/B2: 2.75472  Sterimol/B3: 4.97373
  Sterimol/B4: 6.5842  Sterimol/L: 15.6993 
 
 Surface and Volume Properties
  Accessible surface: 565.144  Positive charged surface: 363.811  Negative charged surface: 201.334  Volume: 298
  Hydrophobic surface: 377.211  Hydrophilic surface: 187.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.