MMsINC Database Search


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MMsINC code: MMs01347575

Type: Neutral
Formula: C₁₆H₁₇F₂N₃O₃

SMILES:

Fc1cc(F)ccc1C1NC(=O)NC(=C)C1C(=O)N1CCOCC1

InChI:

InChI=1/C16H17F2N3O3/c1-9-13(15(22)21-4-6-24-7-5-21)14(20-16(23)19-9)11-3-2-10(17)8-12(11)18/h2-3,8,13-14H,1,4-7H2,(H2,19,20,23)/t13-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7 kcal/mol

Physical Properties
Molecular Weight: 337.326 g/mol	logS: -2.78735	SlogP: 1.4029	Reactive groups: 1

Topological Properties
Globularity: 0.172336	Sterimol/B1: 2.48263	Sterimol/B2: 4.15865	Sterimol/B3: 5.80104
Sterimol/B4: 5.81408	Sterimol/L: 14.6677

Surface and Volume Properties
Accessible surface: 515.812	Positive charged surface: 322.425	Negative charged surface: 193.387	Volume: 289
Hydrophobic surface: 377.468	Hydrophilic surface: 138.344

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.