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PUBCHEM-ZINC00505444

 MMsINC code: MMs02694875
Type: Neutral
Formula: C15H13N3O
SMILES:   Oc1cc(ccc1)-c1nc([nH]n1)-c1ccccc1C
InChI:   InChI=1/C15H13N3O/c1-10-5-2-3-8-13(10)15-16-14(17-18-15)11-6-4-7-12(19)9-11/h2-9,19H,1H3,(H,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.9038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.289 g/mol  logS: -5.46667  SlogP: 3.15272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00562885  Sterimol/B1: 2.11075  Sterimol/B2: 2.39045  Sterimol/B3: 2.48225
  Sterimol/B4: 6.18876  Sterimol/L: 15.3938 
 
 Surface and Volume Properties
  Accessible surface: 478.931  Positive charged surface: 277.286  Negative charged surface: 201.645  Volume: 243.375
  Hydrophobic surface: 368.795  Hydrophilic surface: 110.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.