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PUBCHEM-ZINC05305747

 MMsINC code: MMs03235798
Type: Neutral
Formula: C16H13N3O
SMILES:   OC1(n2nnc3c2cccc3)C(=C1C)c1ccccc1
InChI:   InChI=1/C16H13N3O/c1-11-15(12-7-3-2-4-8-12)16(11,20)19-14-10-6-5-9-13(14)17-18-19/h2-10,20H,1H3/t16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.3 g/mol  logS: -3.35319  SlogP: 2.8752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0779396  Sterimol/B1: 2.24395  Sterimol/B2: 2.39844  Sterimol/B3: 5.07332
  Sterimol/B4: 7.217  Sterimol/L: 15.2142 
 
 Surface and Volume Properties
  Accessible surface: 500.009  Positive charged surface: 254.523  Negative charged surface: 245.487  Volume: 259.25
  Hydrophobic surface: 418.429  Hydrophilic surface: 81.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.