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PUBCHEM-ZINC04314496

 MMsINC code: MMs03113313
Type: Neutral
Formula: C15H15N3O2
SMILES:   O=[N+]([O-])c1ccc(N\N=C\CCc2ccccc2)cc1
InChI:   InChI=1/C15H15N3O2/c19-18(20)15-10-8-14(9-11-15)17-16-12-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-12,17H,4,7H2/b16-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.91 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.304 g/mol  logS: -3.74053  SlogP: 3.62527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0183538  Sterimol/B1: 2.73045  Sterimol/B2: 3.23072  Sterimol/B3: 3.29376
  Sterimol/B4: 5.0626  Sterimol/L: 18.3923 
 
 Surface and Volume Properties
  Accessible surface: 533.597  Positive charged surface: 280.481  Negative charged surface: 253.116  Volume: 264.125
  Hydrophobic surface: 411.909  Hydrophilic surface: 121.688
 
 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.