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ASINEX-ZINC00148178

MMsINC code: MMs00082552

Type: Neutral
Formula: C18H9N3O2
SMILES:   O=C1c2c(cccc2)C(=O)C1=C(C#N)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C18H9N3O2/c19-9-12(18-20-13-7-3-4-8-14(13)21-18)15-16(22)10-5-1-2-6-11(10)17(15)23/h1-8H,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=67.3276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.289 g/mol  logS: -5.06533  SlogP: 2.91928  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.037413  Sterimol/B1: 3.14155  Sterimol/B2: 3.51802  Sterimol/B3: 3.56061
  Sterimol/B4: 7.01315  Sterimol/L: 15.9831 
 
 Surface and Volume Properties
  Accessible surface: 517.46  Positive charged surface: 262.814  Negative charged surface: 254.647  Volume: 271.625
  Hydrophobic surface: 351.333  Hydrophilic surface: 166.127
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.