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NCID-ZINC01622921

 MMsINC code: MMs02270471
Type: Neutral
Formula: C19H9N3O5
SMILES:   O=C1N(C(=O)c2c1cc1c(c2)C(=O)N(C(=O)C)C1=O)c1cc(ccc1)C#N
InChI:   InChI=1/C19H9N3O5/c1-9(23)21-16(24)12-6-14-15(7-13(12)17(21)25)19(27)22(18(14)26)11-4-2-3-10(5-11)8-20/h2-7H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.1948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.297 g/mol  logS: -5.05404  SlogP: 1.50138  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00209884  Sterimol/B1: 2.37455  Sterimol/B2: 2.37556  Sterimol/B3: 3.49088
  Sterimol/B4: 5.40645  Sterimol/L: 18.5066 
 
 Surface and Volume Properties
  Accessible surface: 553.37  Positive charged surface: 264.524  Negative charged surface: 288.846  Volume: 303.375
  Hydrophobic surface: 290.668  Hydrophilic surface: 262.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.