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ASINEX-ZINC01331267

 MMsINC code: MMs00237579
Type: Neutral
Formula: C21H18N6O2
SMILES:   O1c2cc(Nc3nc(nc4n(nnc34)Cc3ccccc3)C3CC3)ccc2OC1
InChI:   InChI=1/C21H18N6O2/c1-2-4-13(5-3-1)11-27-21-18(25-26-27)20(23-19(24-21)14-6-7-14)22-15-8-9-16-17(10-15)29-12-28-16/h1-5,8-10,14H,6-7,11-12H2,(H,22,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.415 g/mol  logS: -4.6664  SlogP: 3.8857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0758193  Sterimol/B1: 2.41004  Sterimol/B2: 4.16879  Sterimol/B3: 5.80994
  Sterimol/B4: 6.05584  Sterimol/L: 18.0429 
 
 Surface and Volume Properties
  Accessible surface: 640.403  Positive charged surface: 398.705  Negative charged surface: 241.697  Volume: 357.25
  Hydrophobic surface: 450.694  Hydrophilic surface: 189.709
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.