MMsINC Database Search


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MMsINC code: MMs02799285

Type: Neutral
Formula: C₁₆H₁₆FN₃O₂

SMILES:

Fc1ccccc1C(=O)Nc1ccc(nc1)NC(=O)C(C)C

InChI:

InChI=1/C16H16FN3O2/c1-10(2)15(21)20-14-8-7-11(9-18-14)19-16(22)12-5-3-4-6-13(12)17/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)=75.3 kcal/mol

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

Topological Properties
Globularity: 0.020824	Sterimol/B1: 2.54804	Sterimol/B2: 2.94942	Sterimol/B3: 3.3584
Sterimol/B4: 5.27195	Sterimol/L: 18.57

Surface and Volume Properties
Accessible surface: 547.736	Positive charged surface: 341.557	Negative charged surface: 206.179	Volume: 281.25
Hydrophobic surface: 425.361	Hydrophilic surface: 122.375

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.