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PUBCHEM-ZINC00505363

 MMsINC code: MMs02694841
Type: Neutral
Formula: C14H11N3O2
SMILES:   Oc1ccc(cc1)-c1nc([nH]n1)-c1ccc(O)cc1
InChI:   InChI=1/C14H11N3O2/c18-11-5-1-9(2-6-11)13-15-14(17-16-13)10-3-7-12(19)8-4-10/h1-8,18-19H,(H,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.8972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.261 g/mol  logS: -4.6308  SlogP: 2.5499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0028164  Sterimol/B1: 2.11171  Sterimol/B2: 2.18814  Sterimol/B3: 2.99961
  Sterimol/B4: 5.245  Sterimol/L: 16.3323 
 
 Surface and Volume Properties
  Accessible surface: 472.934  Positive charged surface: 274.129  Negative charged surface: 198.805  Volume: 234.5
  Hydrophobic surface: 310.197  Hydrophilic surface: 162.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.