MMsINC Database Search


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MMsINC code: MMs03106393

Type: Neutral
Formula: C₂₁H₁₄F₂N₆O

SMILES:

Fc1cc(cc(F)c1)C1=Nc2c(nc(nc2)Nc2ccccc2)N(CCC#N)C1=O

InChI:

InChI=1/C21H14F2N6O/c22-14-9-13(10-15(23)11-14)18-20(30)29(8-4-7-24)19-17(27-18)12-25-21(28-19)26-16-5-2-1-3-6-16/h1-3,5-6,9-12H,4,8H2,(H,25,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.923 kcal/mol

Physical Properties
Molecular Weight: 404.38 g/mol	logS: -6.13879	SlogP: 3.87948	Reactive groups: 0

Topological Properties
Globularity: 0.0336665	Sterimol/B1: 3.02639	Sterimol/B2: 3.03605	Sterimol/B3: 3.57049
Sterimol/B4: 9.87102	Sterimol/L: 18.2488

Surface and Volume Properties
Accessible surface: 652.92	Positive charged surface: 377.892	Negative charged surface: 275.028	Volume: 353.125
Hydrophobic surface: 493.291	Hydrophilic surface: 159.629

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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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Ions/Tautomers related molecules: no related molecules available.