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CHEMSTAR-ZINC00235400

 MMsINC code: MMs01073890
Type: Neutral
Formula: C18H15N3O3
SMILES:   Oc1cc(ccc1)C(=O)N\N=C\c1c2c(n(c1)C(=O)C)cccc2
InChI:   InChI=1/C18H15N3O3/c1-12(22)21-11-14(16-7-2-3-8-17(16)21)10-19-20-18(24)13-5-4-6-15(23)9-13/h2-11,23H,1H3,(H,20,24)/b19-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.336 g/mol  logS: -3.75478  SlogP: 2.7709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00273978  Sterimol/B1: 1.98606  Sterimol/B2: 2.2325  Sterimol/B3: 2.51687
  Sterimol/B4: 8.25724  Sterimol/L: 17.4414 
 
 Surface and Volume Properties
  Accessible surface: 576.357  Positive charged surface: 308.371  Negative charged surface: 262.422  Volume: 299
  Hydrophobic surface: 404.122  Hydrophilic surface: 172.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.