MMsINC Database Search


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MMsINC code: MMs02140980

Type: Neutral
Formula: C₁₉H₁₇F₂N₃O

SMILES:

Fc1cc(F)ccc1NC(=O)c1cnn(c1CCC)-c1ccccc1

InChI:

InChI=1/C19H17F2N3O/c1-2-6-18-15(12-22-24(18)14-7-4-3-5-8-14)19(25)23-17-10-9-13(20)11-16(17)21/h3-5,7-12H,2,6H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1979 kcal/mol

Physical Properties
Molecular Weight: 341.361 g/mol	logS: -5.12912	SlogP: 4.35527	Reactive groups: 0

Topological Properties
Globularity: 0.0520706	Sterimol/B1: 1.99192	Sterimol/B2: 2.49521	Sterimol/B3: 4.31946
Sterimol/B4: 7.91138	Sterimol/L: 17.7864

Surface and Volume Properties
Accessible surface: 579.377	Positive charged surface: 328.973	Negative charged surface: 250.404	Volume: 315.625
Hydrophobic surface: 514.452	Hydrophilic surface: 64.925

Pharmacophoric Properties
Hydrogen bond donors: 1	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.