MMsINC Database Search


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MMsINC code: MMs01173266

Type: Neutral
Formula: C₁₉H₁₇F₂N₃O₂

SMILES:

Fc1ccccc1-c1nn(c(c1)C(=O)NCCOC)-c1ccc(F)cc1

InChI:

InChI=1/C19H17F2N3O2/c1-26-11-10-22-19(25)18-12-17(15-4-2-3-5-16(15)21)23-24(18)14-8-6-13(20)7-9-14/h2-9,12H,10-11H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8743 kcal/mol

Physical Properties
Molecular Weight: 357.36 g/mol	logS: -4.96562	SlogP: 3.1937	Reactive groups: 0

Topological Properties
Globularity: 0.0397055	Sterimol/B1: 2.43086	Sterimol/B2: 3.57116	Sterimol/B3: 3.5753
Sterimol/B4: 11.3063	Sterimol/L: 15.516

Surface and Volume Properties
Accessible surface: 623.669	Positive charged surface: 383.821	Negative charged surface: 239.849	Volume: 322.625
Hydrophobic surface: 568.192	Hydrophilic surface: 55.477

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.