MMsINC Database Search


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MMsINC code: MMs03418848

Type: Neutral
Formula: C₁₇H₁₂F₃N₃O₂

SMILES:

FC(F)(F)C1(NC(=O)Nc2c1cc(OC)cc2)C#Cc1ncccc1

InChI:

InChI=1/C17H12F3N3O2/c1-25-12-5-6-14-13(10-12)16(17(18,19)20,23-15(24)22-14)8-7-11-4-2-3-9-21-11/h2-6,9-10H,1H3,(H2,22,23,24)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9048 kcal/mol

Physical Properties
Molecular Weight: 347.296 g/mol	logS: -4.27488	SlogP: 3.76601	Reactive groups: 0

Topological Properties
Globularity: 0.120554	Sterimol/B1: 2.43624	Sterimol/B2: 3.78256	Sterimol/B3: 3.90578
Sterimol/B4: 9.40585	Sterimol/L: 14.3738

Surface and Volume Properties
Accessible surface: 557.792	Positive charged surface: 311.192	Negative charged surface: 246.6	Volume: 290.625
Hydrophobic surface: 352.196	Hydrophilic surface: 205.596

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.