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PUBCHEM-ZINC06157491

 MMsINC code: MMs03568496
Type: Neutral
Formula: C16H15N3O2
SMILES:   O=[N+]([O-])c1ccc(N\N=C\C(=C\c2ccccc2)\C)cc1
InChI:   InChI=1/C16H15N3O2/c1-13(11-14-5-3-2-4-6-14)12-17-18-15-7-9-16(10-8-15)19(20)21/h2-12,18H,1H3/b13-11-,17-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.45 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.315 g/mol  logS: -4.31991  SlogP: 4.096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0171101  Sterimol/B1: 2.1545  Sterimol/B2: 2.73651  Sterimol/B3: 2.79181
  Sterimol/B4: 7.54408  Sterimol/L: 17.2717 
 
 Surface and Volume Properties
  Accessible surface: 533.558  Positive charged surface: 262.99  Negative charged surface: 270.569  Volume: 272
  Hydrophobic surface: 416.372  Hydrophilic surface: 117.186
 
 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.