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PUBCHEM-ZINC05443941

 MMsINC code: MMs03270525
Type: Neutral
Formula: C18H15ClN4O2
SMILES:   Clc1ccccc1-c1n[nH]c(c1)C(=O)N\N=C(/C)\c1ccccc1O
InChI:   InChI=1/C18H15ClN4O2/c1-11(12-6-3-5-9-17(12)24)20-23-18(25)16-10-15(21-22-16)13-7-2-4-8-14(13)19/h2-10,24H,1H3,(H,21,22)(H,23,25)/b20-11-

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Potential Energy
Epot(MMFF94)=110.246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.797 g/mol  logS: -5.20079  SlogP: 3.5897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0354803  Sterimol/B1: 2.39619  Sterimol/B2: 3.13988  Sterimol/B3: 4.33258
  Sterimol/B4: 7.66887  Sterimol/L: 17.0623 
 
 Surface and Volume Properties
  Accessible surface: 603.841  Positive charged surface: 309.855  Negative charged surface: 293.986  Volume: 320.125
  Hydrophobic surface: 459.517  Hydrophilic surface: 144.324
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.