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PUBCHEM-ZINC00984702

 MMsINC code: MMs02749664
Type: Neutral
Formula: C20H14ClN3O2
SMILES:   Clc1cc(C(=O)c2cc3c(nc2)n(nc3C)-c2ccccc2)c(O)cc1
InChI:   InChI=1/C20H14ClN3O2/c1-12-16-9-13(19(26)17-10-14(21)7-8-18(17)25)11-22-20(16)24(23-12)15-5-3-2-4-6-15/h2-11,25H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.804 g/mol  logS: -6.12293  SlogP: 4.31892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0642053  Sterimol/B1: 2.32861  Sterimol/B2: 4.07343  Sterimol/B3: 4.75467
  Sterimol/B4: 8.12189  Sterimol/L: 17.5364 
 
 Surface and Volume Properties
  Accessible surface: 607.571  Positive charged surface: 308.225  Negative charged surface: 294.112  Volume: 329.5
  Hydrophobic surface: 519.797  Hydrophilic surface: 87.774
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.