MMsINC Database Search


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MMsINC code: MMs03748745

Type: Neutral
Formula: C₁₇H₁₇F₂N₃

SMILES:

Fc1cc(F)ccc1-c1c(CC)c(nc(N)c1C#N)CCC

InChI:

InChI=1/C17H17F2N3/c1-3-5-15-11(4-2)16(13(9-20)17(21)22-15)12-7-6-10(18)8-14(12)19/h6-8H,3-5H2,1-2H3,(H2,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1029 kcal/mol

Physical Properties
Molecular Weight: 301.34 g/mol	logS: -5.23222	SlogP: 3.99552	Reactive groups: 0

Topological Properties
Globularity: 0.152874	Sterimol/B1: 3.40971	Sterimol/B2: 3.49537	Sterimol/B3: 4.36867
Sterimol/B4: 7.20475	Sterimol/L: 14.1624

Surface and Volume Properties
Accessible surface: 519.898	Positive charged surface: 297.774	Negative charged surface: 221.843	Volume: 285.125
Hydrophobic surface: 343.591	Hydrophilic surface: 176.307

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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Ions/Tautomers related molecules: no related molecules available.