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ASINEX-ZINC00300198

 MMsINC code: MMs00113538
Type: Neutral
Formula: C21H18N4O
SMILES:   Oc1ccccc1-c1nc(nc(c1)-c1ccccc1)-n1nc(cc1C)C
InChI:   InChI=1/C21H18N4O/c1-14-12-15(2)25(24-14)21-22-18(16-8-4-3-5-9-16)13-19(23-21)17-10-6-7-11-20(17)26/h3-13,26H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.402 g/mol  logS: -6.09858  SlogP: 4.31874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00841729  Sterimol/B1: 2.47775  Sterimol/B2: 2.51016  Sterimol/B3: 5.09163
  Sterimol/B4: 9.43351  Sterimol/L: 15.2755 
 
 Surface and Volume Properties
  Accessible surface: 599.794  Positive charged surface: 334.352  Negative charged surface: 254.622  Volume: 338.75
  Hydrophobic surface: 520.794  Hydrophilic surface: 79
 
 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.