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ASINEX-ZINC04981777

 MMsINC code: MMs00421391
Type: Neutral
Formula: C18H14N6O2
SMILES:   O=C1N(N=Nc2n(ncc12)-c1ccccc1)CC(=O)Nc1ccccc1
InChI:   InChI=1/C18H14N6O2/c25-16(20-13-7-3-1-4-8-13)12-23-18(26)15-11-19-24(17(15)21-22-23)14-9-5-2-6-10-14/h1-11H,12H2,(H,20,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.35 g/mol  logS: -4.21632  SlogP: 2.9655  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.066378  Sterimol/B1: 2.86021  Sterimol/B2: 3.2525  Sterimol/B3: 4.78647
  Sterimol/B4: 6.67388  Sterimol/L: 18.331 
 
 Surface and Volume Properties
  Accessible surface: 598.218  Positive charged surface: 319.852  Negative charged surface: 278.366  Volume: 314.5
  Hydrophobic surface: 501.774  Hydrophilic surface: 96.444
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.