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ASINEX-ZINC04953942

 MMsINC code: MMs00412455
Type: Neutral
Formula: C18H15ClN4O2
SMILES:   Clc1ccccc1-c1n[nH]c(c1)C(=O)N\N=C(\C)/c1ccc(O)cc1
InChI:   InChI=1/C18H15ClN4O2/c1-11(12-6-8-13(24)9-7-12)20-23-18(25)17-10-16(21-22-17)14-4-2-3-5-15(14)19/h2-10,24H,1H3,(H,21,22)(H,23,25)/b20-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.278 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: 0.00209813  Sterimol/B1: 2.13307  Sterimol/B2: 2.49624  Sterimol/B3: 2.60237
  Sterimol/B4: 6.46065  Sterimol/L: 20.6635 
 
 Surface and Volume Properties
  Accessible surface: 598.651  Positive charged surface: 303.002  Negative charged surface: 295.65  Volume: 317.875
  Hydrophobic surface: 441.277  Hydrophilic surface: 157.374
 
 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.