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ASINEX-ZINC04953944

 MMsINC code: MMs00412457
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)=115.849 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: 0.00221312  Sterimol/B1: 2.08055  Sterimol/B2: 2.49429  Sterimol/B3: 2.66419
  Sterimol/B4: 6.48208  Sterimol/L: 20.1098 
 
 Surface and Volume Properties
  Accessible surface: 590.18  Positive charged surface: 303.892  Negative charged surface: 286.288  Volume: 317.5
  Hydrophobic surface: 455.151  Hydrophilic surface: 135.029
 
 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.