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IBS-ZINC04602083

 MMsINC code: MMs01887266
Type: Neutral
Formula: C21H16ClN3O2
SMILES:   Clc1n(nc(C)c1\C=C/1\N=C(OC\1=O)c1ccc(cc1)C)-c1ccccc1
InChI:   InChI=1/C21H16ClN3O2/c1-13-8-10-15(11-9-13)20-23-18(21(26)27-20)12-17-14(2)24-25(19(17)22)16-6-4-3-5-7-16/h3-12H,1-2H3/b18-12-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.831 g/mol  logS: -7.04378  SlogP: 4.48704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0856558  Sterimol/B1: 3.27554  Sterimol/B2: 3.90192  Sterimol/B3: 4.68761
  Sterimol/B4: 9.00383  Sterimol/L: 14.8256 
 
 Surface and Volume Properties
  Accessible surface: 636.561  Positive charged surface: 324.606  Negative charged surface: 311.955  Volume: 350.25
  Hydrophobic surface: 547.311  Hydrophilic surface: 89.25
 
 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.