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NCID-ZINC01573957

 MMsINC code: MMs02233252
Type: Neutral
Formula: C18H13Cl2N3O3
SMILES:   Clc1cc(Cl)cc(\C=N\NC(=O)c2c(noc2C)-c2ccccc2)c1O
InChI:   InChI=1/C18H13Cl2N3O3/c1-10-15(16(23-26-10)11-5-3-2-4-6-11)18(25)22-21-9-12-7-13(19)8-14(20)17(12)24/h2-9,24H,1H3,(H,22,25)/b21-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.226 g/mol  logS: -5.9997  SlogP: 4.42632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0852699  Sterimol/B1: 2.2549  Sterimol/B2: 4.27891  Sterimol/B3: 4.97409
  Sterimol/B4: 10.2635  Sterimol/L: 16.2045 
 
 Surface and Volume Properties
  Accessible surface: 625.659  Positive charged surface: 265.447  Negative charged surface: 360.211  Volume: 332.875
  Hydrophobic surface: 511.754  Hydrophilic surface: 113.905
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.