MMsINC Database Search


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MMsINC code: MMs02362802

Type: Neutral
Formula: C₁₆H₁₆FN₃O₂

SMILES:

Fc1ccc(NC(=O)Nc2ccc(N(C(=O)C)C)cc2)cc1

InChI:

InChI=1/C16H16FN3O2/c1-11(21)20(2)15-9-7-14(8-10-15)19-16(22)18-13-5-3-12(17)4-6-13/h3-10H,1-2H3,(H2,18,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7623 kcal/mol

Physical Properties
Molecular Weight: 301.321 g/mol	logS: -3.65049	SlogP: 3.4524	Reactive groups: 0

Topological Properties
Globularity: 0.0472169	Sterimol/B1: 2.93721	Sterimol/B2: 3.04175	Sterimol/B3: 4.28993
Sterimol/B4: 5.38444	Sterimol/L: 17.4517

Surface and Volume Properties
Accessible surface: 549.4	Positive charged surface: 331.046	Negative charged surface: 218.354	Volume: 280.875
Hydrophobic surface: 454.45	Hydrophilic surface: 94.95

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