MMsINC Database Search


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MMsINC code: MMs02999974

Type: Neutral
Formula: C₁₈H₁₄F₃N₃O

SMILES:

FC(F)(F)c1cc(NC(=O)Nc2cc(nc3c2cccc3)C)ccc1

InChI:

InChI=1/C18H14F3N3O/c1-11-9-16(14-7-2-3-8-15(14)22-11)24-17(25)23-13-6-4-5-12(10-13)18(19,20)21/h2-10H,1H3,(H2,22,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6394 kcal/mol

Physical Properties
Molecular Weight: 345.324 g/mol	logS: -5.21053	SlogP: 5.51752	Reactive groups: 0

Topological Properties
Globularity: 0.0429148	Sterimol/B1: 1.96913	Sterimol/B2: 3.17598	Sterimol/B3: 4.46609
Sterimol/B4: 8.65379	Sterimol/L: 17.1708

Surface and Volume Properties
Accessible surface: 571.612	Positive charged surface: 276.823	Negative charged surface: 289.848	Volume: 298.625
Hydrophobic surface: 399.098	Hydrophilic surface: 172.514

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.