MMsINC Database Search


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MMsINC code: MMs03033390

Type: Neutral
Formula: C₁₆H₁₉F₂N₃O

SMILES:

Fc1cccc(F)c1CC=1N=C(NC(=O)C=1C)NC(CC)C

InChI:

InChI=1/C16H19F2N3O/c1-4-9(2)19-16-20-14(10(3)15(22)21-16)8-11-12(17)6-5-7-13(11)18/h5-7,9H,4,8H2,1-3H3,(H2,19,20,21,22)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.3023 kcal/mol

Physical Properties
Molecular Weight: 307.344 g/mol	logS: -4.09909	SlogP: 2.65517	Reactive groups: 0

Topological Properties
Globularity: 0.175866	Sterimol/B1: 2.09202	Sterimol/B2: 4.47388	Sterimol/B3: 5.53819
Sterimol/B4: 6.99811	Sterimol/L: 12.4193

Surface and Volume Properties
Accessible surface: 522.57	Positive charged surface: 329.486	Negative charged surface: 193.084	Volume: 287.25
Hydrophobic surface: 395.033	Hydrophilic surface: 127.537

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.