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ASINEX-ZINC00807111

 MMsINC code: MMs00173264
Type: Neutral
Formula: C19H15N5O2
SMILES:   O=C1N(C=Nc2n(ncc12)-c1ccccc1)CC(=O)Nc1ccccc1
InChI:   InChI=1/C19H15N5O2/c25-17(22-14-7-3-1-4-8-14)12-23-13-20-18-16(19(23)26)11-21-24(18)15-9-5-2-6-10-15/h1-11,13H,12H2,(H,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.3226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.362 g/mol  logS: -4.44334  SlogP: 2.6266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0712953  Sterimol/B1: 3.11223  Sterimol/B2: 3.49441  Sterimol/B3: 5.44978
  Sterimol/B4: 6.15909  Sterimol/L: 18.6192 
 
 Surface and Volume Properties
  Accessible surface: 598.797  Positive charged surface: 347.648  Negative charged surface: 251.149  Volume: 318.125
  Hydrophobic surface: 482.602  Hydrophilic surface: 116.195
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.