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PUBCHEM-ZINC00851700

 MMsINC code: MMs02739546
Type: Neutral
Formula: C17H11Cl2N3O3
SMILES:   Clc1cc(Cl)cnc1Oc1ccc(OC(=O)Nc2cccnc2)cc1
InChI:   InChI=1/C17H11Cl2N3O3/c18-11-8-15(19)16(21-9-11)24-13-3-5-14(6-4-13)25-17(23)22-12-2-1-7-20-10-12/h1-10H,(H,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.199 g/mol  logS: -4.44239  SlogP: 5.1866  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0451143  Sterimol/B1: 2.75703  Sterimol/B2: 3.73143  Sterimol/B3: 4.33619
  Sterimol/B4: 5.27627  Sterimol/L: 19.5912 
 
 Surface and Volume Properties
  Accessible surface: 613.965  Positive charged surface: 326.608  Negative charged surface: 287.358  Volume: 314
  Hydrophobic surface: 535.811  Hydrophilic surface: 78.154
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.