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CHEMDIV-ZINC00040547

 MMsINC code: MMs00829694
Type: Tautomer
Formula: C12H10FN5
SMILES:   Fc1ccc(cc1)CNc1ncnc2[nH]cnc12
InChI:   InChI=1/C12H10FN5/c13-9-3-1-8(2-4-9)5-14-11-10-12(16-6-15-10)18-7-17-11/h1-4,6-7H,5H2,(H2,14,15,16,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.3521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.245 g/mol  logS: -3.64254  SlogP: 2.3705  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0793283  Sterimol/B1: 2.42171  Sterimol/B2: 4.50515  Sterimol/B3: 4.81793
  Sterimol/B4: 4.93401  Sterimol/L: 14.3244 
 
 Surface and Volume Properties
  Accessible surface: 451.963  Positive charged surface: 310.339  Negative charged surface: 141.625  Volume: 216.5
  Hydrophobic surface: 317.475  Hydrophilic surface: 134.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00829693
CHEMDIV-ZINC00040547