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PUBCHEM-ZINC00085219

MMsINC code: MMs02632113

Type: Tautomer
Formula: C12H8FN3
SMILES:   Fc1ccc(cc1)-c1nc2-c(n1)c[nH]cc2
InChI:   InChI=1/C12H8FN3/c13-9-3-1-8(2-4-9)12-15-10-5-6-14-7-11(10)16-12/h1-7,14H

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=69.1787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.215 g/mol  logS: -3.52708  SlogP: 2.7156  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.22382e-06  Sterimol/B1: 2.09913  Sterimol/B2: 2.10281  Sterimol/B3: 2.75719
  Sterimol/B4: 5.16562  Sterimol/L: 13.9483 
 
 Surface and Volume Properties
  Accessible surface: 400.047  Positive charged surface: 195.627  Negative charged surface: 198.885  Volume: 196.625
  Hydrophobic surface: 342.866  Hydrophilic surface: 57.181
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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MMs02632112
PUBCHEM-ZINC00085219