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CHEMBRIDGE-ZINC02874966

MMsINC code: MMs00731487

Type: Neutral
Formula: C15H23N3O4
SMILES:   O(CCN1CCN(CC1)Cc1cc([N+](=O)[O-])ccc1)CCO
InChI:   InChI=1/C15H23N3O4/c19-9-11-22-10-8-16-4-6-17(7-5-16)13-14-2-1-3-15(12-14)18(20)21/h1-3,12,19H,4-11,13H2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=107.328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.366 g/mol  logS: -2.03339  SlogP: 0.9877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100021  Sterimol/B1: 3.10836  Sterimol/B2: 4.20508  Sterimol/B3: 4.3506
  Sterimol/B4: 6.04478  Sterimol/L: 15.8357 
 
 Surface and Volume Properties
  Accessible surface: 584.681  Positive charged surface: 421.188  Negative charged surface: 163.493  Volume: 294.625
  Hydrophobic surface: 437.537  Hydrophilic surface: 147.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00731488
CHEMBRIDGE-ZINC02874966