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IBS-ZINC00541180

 MMsINC code: MMs01750953
Type: Neutral
Formula: C17H15ClN4O
SMILES:   Clc1ccc(nc1)NC(=O)c1ccc(-n2nc(cc2C)C)cc1
InChI:   InChI=1/C17H15ClN4O/c1-11-9-12(2)22(21-11)15-6-3-13(4-7-15)17(23)20-16-8-5-14(18)10-19-16/h3-10H,1-2H3,(H,19,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.8168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.787 g/mol  logS: -3.92297  SlogP: 3.78984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0180505  Sterimol/B1: 2.13184  Sterimol/B2: 2.30995  Sterimol/B3: 3.73685
  Sterimol/B4: 6.39757  Sterimol/L: 19.7208 
 
 Surface and Volume Properties
  Accessible surface: 581.36  Positive charged surface: 310.552  Negative charged surface: 270.808  Volume: 302.125
  Hydrophobic surface: 508.076  Hydrophilic surface: 73.284
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.