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CHEMDIV-ZINC00267577

MMsINC code: MMs00848571

Type: Neutral
Formula: C19H13ClN2O2
SMILES:   Clc1cc(C(=O)c2ccccc2)c(NC(=O)c2ccncc2)cc1
InChI:   InChI=1/C19H13ClN2O2/c20-15-6-7-17(22-19(24)14-8-10-21-11-9-14)16(12-15)18(23)13-4-2-1-3-5-13/h1-12H,(H,22,24)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=96.8275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.778 g/mol  logS: -4.90383  SlogP: 4.2183  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182251  Sterimol/B1: 2.72637  Sterimol/B2: 3.04823  Sterimol/B3: 5.50672
  Sterimol/B4: 9.51746  Sterimol/L: 14.5529 
 
 Surface and Volume Properties
  Accessible surface: 557.276  Positive charged surface: 287.08  Negative charged surface: 270.196  Volume: 305.875
  Hydrophobic surface: 483.853  Hydrophilic surface: 73.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.