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CHEMDIV-ZINC00200586

 MMsINC code: MMs00838325
Type: Tautomer
Formula: C21H19FN4
SMILES:   Fc1ccc(cc1)-c1nc2n(C=CN=C2)c1Nc1ccc(cc1)C(C)C
InChI:   InChI=1/C21H19FN4/c1-14(2)15-5-9-18(10-6-15)24-21-20(16-3-7-17(22)8-4-16)25-19-13-23-11-12-26(19)21/h3-14,24H,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.409 g/mol  logS: -6.13007  SlogP: 5.4169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103834  Sterimol/B1: 2.28734  Sterimol/B2: 4.67475  Sterimol/B3: 5.71182
  Sterimol/B4: 8.5177  Sterimol/L: 15.2684 
 
 Surface and Volume Properties
  Accessible surface: 604.804  Positive charged surface: 380.395  Negative charged surface: 224.41  Volume: 338.125
  Hydrophobic surface: 491.527  Hydrophilic surface: 113.277
 
 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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs00838324
CHEMDIV-ZINC00200586