MMsINC Database Search


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MMsINC code: MMs02798654

Type: Neutral
Formula: C₁₇H₁₈FN₃O₂

SMILES:

Fc1cc(ccc1)C(=O)Nc1ncc(NC(=O)C(C)(C)C)cc1

InChI:

InChI=1/C17H18FN3O2/c1-17(2,3)16(23)20-13-7-8-14(19-10-13)21-15(22)11-5-4-6-12(18)9-11/h4-10H,1-3H3,(H,20,23)(H,19,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7561 kcal/mol

Physical Properties
Molecular Weight: 315.348 g/mol	logS: -3.51773	SlogP: 3.4576	Reactive groups: 0

Topological Properties
Globularity: 0.0247226	Sterimol/B1: 2.50293	Sterimol/B2: 2.86981	Sterimol/B3: 4.24897
Sterimol/B4: 4.97474	Sterimol/L: 18.6333

Surface and Volume Properties
Accessible surface: 564.072	Positive charged surface: 336.972	Negative charged surface: 227.1	Volume: 297.875
Hydrophobic surface: 430.929	Hydrophilic surface: 133.143

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.