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PUBCHEM-ZINC02824753

 MMsINC code: MMs02932770
Type: Neutral
Formula: C14H19N3O3
SMILES:   O=C(NCCCN(C)C)\C=C\c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C14H19N3O3/c1-16(2)11-3-10-15-14(18)9-6-12-4-7-13(8-5-12)17(19)20/h4-9H,3,10-11H2,1-2H3,(H,15,18)/b9-6+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.1166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.324 g/mol  logS: -2.92672  SlogP: 1.6759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.01335  Sterimol/B1: 2.40544  Sterimol/B2: 2.72951  Sterimol/B3: 3.65245
  Sterimol/B4: 5.49533  Sterimol/L: 19.8939 
 
 Surface and Volume Properties
  Accessible surface: 553.881  Positive charged surface: 353.106  Negative charged surface: 200.776  Volume: 273.125
  Hydrophobic surface: 416.863  Hydrophilic surface: 137.018
 
 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


MMs02932771
PUBCHEM-ZINC02824753