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NCID-ZINC05766220

 MMsINC code: MMs02496778
Type: Neutral
Formula: C15H19N3O4
SMILES:   O1CCN(CC1)CC/C(=N/O)/C=C\c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C15H19N3O4/c19-16-14(7-8-17-9-11-22-12-10-17)4-1-13-2-5-15(6-3-13)18(20)21/h1-6,19H,7-12H2/b4-1-,16-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.334 g/mol  logS: -2.87235  SlogP: 2.1605  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0755373  Sterimol/B1: 2.45154  Sterimol/B2: 4.29462  Sterimol/B3: 4.51206
  Sterimol/B4: 4.5222  Sterimol/L: 16.7061 
 
 Surface and Volume Properties
  Accessible surface: 539.855  Positive charged surface: 353.007  Negative charged surface: 186.848  Volume: 283.125
  Hydrophobic surface: 399.203  Hydrophilic surface: 140.652
 
 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


MMs02496779
NCID-ZINC05766220