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OTAVA-ZINC00940565

 MMsINC code: MMs02556700
Type: Neutral
Formula: C21H14ClN3O2
SMILES:   Clc1ccc(cc1)-c1nc(Nc2cc(ccc2)C(O)=O)c2c(n1)cccc2
InChI:   InChI=1/C21H14ClN3O2/c22-15-10-8-13(9-11-15)19-24-18-7-2-1-6-17(18)20(25-19)23-16-5-3-4-14(12-16)21(26)27/h1-12H,(H,26,27)(H,23,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.0065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.815 g/mol  logS: -7.45535  SlogP: 5.392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0293582  Sterimol/B1: 2.55105  Sterimol/B2: 3.14125  Sterimol/B3: 3.18447
  Sterimol/B4: 12.8144  Sterimol/L: 15.049 
 
 Surface and Volume Properties
  Accessible surface: 603.341  Positive charged surface: 285.055  Negative charged surface: 307.471  Volume: 339
  Hydrophobic surface: 466.59  Hydrophilic surface: 136.751
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02556701
OTAVA-ZINC00940565