MMsINC Database Search


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MMsINC code: MMs00967651

Type: Neutral
Formula: C₁₈H₁₅F₂N₃O₂

SMILES:

Fc1cc(F)ccc1NC(=O)CCc1onc(n1)-c1ccc(cc1)C

InChI:

InChI=1/C18H15F2N3O2/c1-11-2-4-12(5-3-11)18-22-17(25-23-18)9-8-16(24)21-15-7-6-13(19)10-14(15)20/h2-7,10H,8-9H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7759 kcal/mol

Physical Properties
Molecular Weight: 343.333 g/mol	logS: -6.16099	SlogP: 3.89449	Reactive groups: 0

Topological Properties
Globularity: 0.0326618	Sterimol/B1: 2.97822	Sterimol/B2: 3.13992	Sterimol/B3: 4.1539
Sterimol/B4: 4.99487	Sterimol/L: 20.971

Surface and Volume Properties
Accessible surface: 602.119	Positive charged surface: 323.639	Negative charged surface: 278.48	Volume: 305
Hydrophobic surface: 512.892	Hydrophilic surface: 89.227

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.