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CHEMDIV-ZINC04880546

 MMsINC code: MMs00960142
Type: Neutral
Formula: C20H15ClN4O2
SMILES:   Clc1ccc(cc1)-c1onc(c1)C(=O)Nc1n(nc(c1)C)-c1ccccc1
InChI:   InChI=1/C20H15ClN4O2/c1-13-11-19(25(23-13)16-5-3-2-4-6-16)22-20(26)17-12-18(27-24-17)14-7-9-15(21)10-8-14/h2-12H,1H3,(H,22,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.819 g/mol  logS: -6.06217  SlogP: 4.74142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0103579  Sterimol/B1: 2.19783  Sterimol/B2: 2.71232  Sterimol/B3: 2.84587
  Sterimol/B4: 10.1702  Sterimol/L: 19.0723 
 
 Surface and Volume Properties
  Accessible surface: 635.448  Positive charged surface: 290.84  Negative charged surface: 344.608  Volume: 341
  Hydrophobic surface: 560.995  Hydrophilic surface: 74.453
 
 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.