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ASINEX-ZINC00314971

 MMsINC code: MMs00116900
Type: Tautomer
Formula: C14H11FN2
SMILES:   Fc1ccc(cc1)-c1nc2n(c1)C=CC=C2C
InChI:   InChI=1/C14H11FN2/c1-10-3-2-8-17-9-13(16-14(10)17)11-4-6-12(15)7-5-11/h2-9H,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.9347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.254 g/mol  logS: -3.32283  SlogP: 3.5768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00518263  Sterimol/B1: 1.969  Sterimol/B2: 2.37249  Sterimol/B3: 2.3776
  Sterimol/B4: 6.79141  Sterimol/L: 14.0395 
 
 Surface and Volume Properties
  Accessible surface: 442.477  Positive charged surface: 227.541  Negative charged surface: 214.936  Volume: 218
  Hydrophobic surface: 419.802  Hydrophilic surface: 22.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs00116899
ASINEX-ZINC00314971