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ASINEX-ZINC00867772

 MMsINC code: MMs00200375
Type: Neutral
Formula: C21H15ClN4O2
SMILES:   Clc1ccccc1-c1n[nH]c(c1)C(=O)N\N=C\c1c2c(ccc1O)cccc2
InChI:   InChI=1/C21H15ClN4O2/c22-17-8-4-3-7-15(17)18-11-19(25-24-18)21(28)26-23-12-16-14-6-2-1-5-13(14)9-10-20(16)27/h1-12,27H,(H,24,25)(H,26,28)/b23-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.83 g/mol  logS: -6.77251  SlogP: 4.3528  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000743306  Sterimol/B1: 2.19398  Sterimol/B2: 2.32826  Sterimol/B3: 3.21294
  Sterimol/B4: 6.81966  Sterimol/L: 21.166 
 
 Surface and Volume Properties
  Accessible surface: 642.878  Positive charged surface: 321.203  Negative charged surface: 310.604  Volume: 348.625
  Hydrophobic surface: 489.568  Hydrophilic surface: 153.31
 
 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.