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MAYBRIDGE-ZINC00092730

 MMsINC code: MMs02130549
Type: Neutral
Formula: C17H13ClN4O2
SMILES:   Clc1ccc(NC(=O)Nc2ccc(Oc3cccnc3)nc2)cc1
InChI:   InChI=1/C17H13ClN4O2/c18-12-3-5-13(6-4-12)21-17(23)22-14-7-8-16(20-10-14)24-15-2-1-9-19-11-15/h1-11H,(H2,21,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.1219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.77 g/mol  logS: -3.56403  SlogP: 4.5663  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0522428  Sterimol/B1: 2.46307  Sterimol/B2: 3.4345  Sterimol/B3: 4.4497
  Sterimol/B4: 5.69254  Sterimol/L: 19.6458 
 
 Surface and Volume Properties
  Accessible surface: 590.3  Positive charged surface: 355.515  Negative charged surface: 234.785  Volume: 302.5
  Hydrophobic surface: 503.785  Hydrophilic surface: 86.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.