MMsINC Database Search


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MMsINC code: MMs02138871

Type: Neutral
Formula: C₁₆H₁₅F₂N₃O₂

SMILES:

Fc1cccc(F)c1C(=O)Nc1ccc(nc1)N1CCOCC1

InChI:

InChI=1/C16H15F2N3O2/c17-12-2-1-3-13(18)15(12)16(22)20-11-4-5-14(19-10-11)21-6-8-23-9-7-21/h1-5,10H,6-9H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.525 kcal/mol

Physical Properties
Molecular Weight: 319.311 g/mol	logS: -3.21684	SlogP: 2.4487	Reactive groups: 0

Topological Properties
Globularity: 0.0290168	Sterimol/B1: 2.6828	Sterimol/B2: 3.29644	Sterimol/B3: 3.48751
Sterimol/B4: 3.86979	Sterimol/L: 17.5182

Surface and Volume Properties
Accessible surface: 543.972	Positive charged surface: 358.395	Negative charged surface: 185.577	Volume: 279.5
Hydrophobic surface: 471.415	Hydrophilic surface: 72.557

Pharmacophoric Properties
Hydrogen bond donors: 1	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.