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PUBCHEM-ZINC05369804

 MMsINC code: MMs03249776
Type: Neutral
Formula: C14H13N3O2
SMILES:   O=[N+]([O-])c1ccc(cc1)/C(=N/Nc1ccccc1)/C
InChI:   InChI=1/C14H13N3O2/c1-11(15-16-13-5-3-2-4-6-13)12-7-9-14(10-8-12)17(18)19/h2-10,16H,1H3/b15-11-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.8716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.277 g/mol  logS: -4.1033  SlogP: 3.4309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0335991  Sterimol/B1: 2.04428  Sterimol/B2: 2.65888  Sterimol/B3: 2.90804
  Sterimol/B4: 8.39298  Sterimol/L: 15.0284 
 
 Surface and Volume Properties
  Accessible surface: 482.768  Positive charged surface: 236.736  Negative charged surface: 246.032  Volume: 243
  Hydrophobic surface: 385.735  Hydrophilic surface: 97.033
 
 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.