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ASINEX-ZINC04453646

 MMsINC code: MMs00337732
Type: Neutral
Formula: C20H17N3O4
SMILES:   O(C(C(O)=O)C)c1c(cccc1OC)\C=C(\C#N)/c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C20H17N3O4/c1-12(20(24)25)27-18-13(6-5-9-17(18)26-2)10-14(11-21)19-22-15-7-3-4-8-16(15)23-19/h3-10,12H,1-2H3,(H,22,23)(H,24,25)/b14-10-/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.373 g/mol  logS: -4.69445  SlogP: 3.48758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19688  Sterimol/B1: 2.51523  Sterimol/B2: 5.61855  Sterimol/B3: 5.75923
  Sterimol/B4: 6.11746  Sterimol/L: 13.7328 
 
 Surface and Volume Properties
  Accessible surface: 587.856  Positive charged surface: 360.674  Negative charged surface: 227.181  Volume: 335.875
  Hydrophobic surface: 383.575  Hydrophilic surface: 204.281
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00337733
ASINEX-ZINC04453646