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PUBCHEM-ZINC04261187

 MMsINC code: MMs03108886
Type: Neutral
Formula: C21H16ClN5O3
SMILES:   Clc1ccc(NC(=O)c2ccccc2NC(=O)C(=O)N\N=C\c2ccncc2)cc1
InChI:   InChI=1/C21H16ClN5O3/c22-15-5-7-16(8-6-15)25-19(28)17-3-1-2-4-18(17)26-20(29)21(30)27-24-13-14-9-11-23-12-10-14/h1-13H,(H,25,28)(H,26,29)(H,27,30)/b24-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.844 g/mol  logS: -5.21282  SlogP: 3.0761  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0104662  Sterimol/B1: 2.52533  Sterimol/B2: 2.83672  Sterimol/B3: 3.06462
  Sterimol/B4: 12.0478  Sterimol/L: 19.6907 
 
 Surface and Volume Properties
  Accessible surface: 698.875  Positive charged surface: 393.682  Negative charged surface: 305.193  Volume: 372.75
  Hydrophobic surface: 533.629  Hydrophilic surface: 165.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.