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ASINEX-ZINC00859699

 MMsINC code: MMs00196650
Type: Neutral
Formula: C20H14ClN3O2
SMILES:   Clc1n(nc(C)c1\C=C/1\N=C(OC\1=O)c1ccccc1)-c1ccccc1
InChI:   InChI=1/C20H14ClN3O2/c1-13-16(18(21)24(23-13)15-10-6-3-7-11-15)12-17-20(25)26-19(22-17)14-8-4-2-5-9-14/h2-12H,1H3/b17-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.804 g/mol  logS: -6.56986  SlogP: 4.17862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0405464  Sterimol/B1: 2.10564  Sterimol/B2: 2.76938  Sterimol/B3: 3.81972
  Sterimol/B4: 8.36169  Sterimol/L: 18.4018 
 
 Surface and Volume Properties
  Accessible surface: 601.68  Positive charged surface: 308.58  Negative charged surface: 293.101  Volume: 328.5
  Hydrophobic surface: 528.494  Hydrophilic surface: 73.186
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.