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PUBCHEM-ZINC05270841

 MMsINC code: MMs03229027
Type: Neutral
Formula: C17H12ClN5O
SMILES:   Clc1ccccc1-c1nn(nn1)CC(=O)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C17H12ClN5O/c18-14-7-3-1-6-12(14)17-20-22-23(21-17)10-16(24)13-9-19-15-8-4-2-5-11(13)15/h1-9,19H,10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.4431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.77 g/mol  logS: -5.03857  SlogP: 3.6241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0540946  Sterimol/B1: 2.51693  Sterimol/B2: 3.33505  Sterimol/B3: 4.80895
  Sterimol/B4: 6.65049  Sterimol/L: 17.5431 
 
 Surface and Volume Properties
  Accessible surface: 565.51  Positive charged surface: 263.12  Negative charged surface: 296.546  Volume: 297.75
  Hydrophobic surface: 440.115  Hydrophilic surface: 125.395
 
 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.