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ASINEX-ZINC04853004

 MMsINC code: MMs00382724
Type: Neutral
Formula: C22H17ClN4O
SMILES:   Clc1ccc(-n2nc(C)c(N=Nc3ccc(cc3)-c3ccccc3)c2O)cc1
InChI:   InChI=1/C22H17ClN4O/c1-15-21(22(28)27(26-15)20-13-9-18(23)10-14-20)25-24-19-11-7-17(8-12-19)16-5-3-2-4-6-16/h2-14,28H,1H3/b25-24+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.858 g/mol  logS: -6.85496  SlogP: 6.62212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00769631  Sterimol/B1: 2.15831  Sterimol/B2: 2.53745  Sterimol/B3: 2.97325
  Sterimol/B4: 8.3649  Sterimol/L: 22.063 
 
 Surface and Volume Properties
  Accessible surface: 665.809  Positive charged surface: 312.766  Negative charged surface: 342.16  Volume: 363.375
  Hydrophobic surface: 623.338  Hydrophilic surface: 42.471
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.