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PUBCHEM-ZINC00433883

 MMsINC code: MMs02683016
Type: Neutral
Formula: C16H11Cl2N3O2
SMILES:   Clc1ccccc1-c1noc(C)c1C(=O)Nc1ncccc1Cl
InChI:   InChI=1/C16H11Cl2N3O2/c1-9-13(16(22)20-15-12(18)7-4-8-19-15)14(21-23-9)10-5-2-3-6-11(10)17/h2-8H,1H3,(H,19,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.9165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.189 g/mol  logS: -5.23149  SlogP: 4.60412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170423  Sterimol/B1: 2.39983  Sterimol/B2: 3.50921  Sterimol/B3: 5.24312
  Sterimol/B4: 9.60561  Sterimol/L: 13.1259 
 
 Surface and Volume Properties
  Accessible surface: 557.023  Positive charged surface: 247.432  Negative charged surface: 309.591  Volume: 296.75
  Hydrophobic surface: 504.504  Hydrophilic surface: 52.519
 
 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.