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MAYBRIDGE-ZINC01048966

MMsINC code: MMs02157759

Type: Neutral
Formula: C16H13Cl2N3O3
SMILES:   Clc1cccc(Cl)c1-c1noc(C)c1C(=O)c1c(nn(C)c1O)C
InChI:   InChI=1/C16H13Cl2N3O3/c1-7-11(16(23)21(3)19-7)15(22)12-8(2)24-20-14(12)13-9(17)5-4-6-10(13)18/h4-6,23H,1-3H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=94.2391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.204 g/mol  logS: -4.87394  SlogP: 4.29454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.482401  Sterimol/B1: 1.969  Sterimol/B2: 3.24236  Sterimol/B3: 7.1311
  Sterimol/B4: 7.75429  Sterimol/L: 11.5614 
 
 Surface and Volume Properties
  Accessible surface: 541.907  Positive charged surface: 270.392  Negative charged surface: 271.515  Volume: 307.625
  Hydrophobic surface: 479.283  Hydrophilic surface: 62.624
 
 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.