MMsINC Database Search


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MMsINC code: MMs02799207

Type: Neutral
Formula: C₁₆H₁₆FN₃O₂

SMILES:

Fc1ccccc1C(=O)Nc1cnc(NC(=O)CC)cc1C

InChI:

InChI=1/C16H16FN3O2/c1-3-15(21)20-14-8-10(2)13(9-18-14)19-16(22)11-6-4-5-7-12(11)17/h4-9H,3H2,1-2H3,(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)=74.5978 kcal/mol

Physical Properties
Molecular Weight: 301.321 g/mol	logS: -3.27466	SlogP: 3.12992	Reactive groups: 0

Topological Properties
Globularity: 0.0148504	Sterimol/B1: 2.47583	Sterimol/B2: 2.72131	Sterimol/B3: 2.82407
Sterimol/B4: 6.89987	Sterimol/L: 18.328

Surface and Volume Properties
Accessible surface: 551.075	Positive charged surface: 344.723	Negative charged surface: 206.352	Volume: 281.125
Hydrophobic surface: 437.579	Hydrophilic surface: 113.496

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.