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PUBCHEM-ZINC06404406

 MMsINC code: MMs03708925
Type: Neutral
Formula: C17H17N3O2
SMILES:   O=[N+]([O-])c1ccccc1\C=C/C=N/Nc1ccc(cc1C)C
InChI:   InChI=1/C17H17N3O2/c1-13-9-10-16(14(2)12-13)19-18-11-5-7-15-6-3-4-8-17(15)20(21)22/h3-12,19H,1-2H3/b7-5-,18-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.342 g/mol  logS: -4.93735  SlogP: 4.32274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0286906  Sterimol/B1: 3.32871  Sterimol/B2: 3.39546  Sterimol/B3: 3.92186
  Sterimol/B4: 5.0252  Sterimol/L: 17.1623 
 
 Surface and Volume Properties
  Accessible surface: 563.546  Positive charged surface: 296.167  Negative charged surface: 267.379  Volume: 291.625
  Hydrophobic surface: 461.634  Hydrophilic surface: 101.912
 
 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.