MMsINC Database Search


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MMsINC code: MMs02799287

Type: Neutral
Formula: C₁₆H₁₆FN₃O₂

SMILES:

Fc1cc(ccc1)C(=O)Nc1ccc(nc1)NC(=O)C(C)C

InChI:

InChI=1/C16H16FN3O2/c1-10(2)15(21)20-14-7-6-13(9-18-14)19-16(22)11-4-3-5-12(17)8-11/h3-10H,1-2H3,(H,19,22)(H,18,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9935 kcal/mol

Physical Properties
Molecular Weight: 301.321 g/mol	logS: -3.31596	SlogP: 3.0675	Reactive groups: 0

Topological Properties
Globularity: 0.0198676	Sterimol/B1: 2.30853	Sterimol/B2: 3.43331	Sterimol/B3: 4.00169
Sterimol/B4: 4.68433	Sterimol/L: 18.5536

Surface and Volume Properties
Accessible surface: 549.835	Positive charged surface: 333.613	Negative charged surface: 216.222	Volume: 281
Hydrophobic surface: 424.018	Hydrophilic surface: 125.817

Pharmacophoric Properties
Hydrogen bond donors: 2	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.