MMsINC Database Search


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MMsINC code: MMs00763229

Type: Neutral
Formula: C₁₈H₁₃F₃N₂O

SMILES:

FC(F)(F)c1nc(nc(c1)-c1cc(ccc1O)C)-c1ccccc1

InChI:

InChI=1/C18H13F3N2O/c1-11-7-8-15(24)13(9-11)14-10-16(18(19,20)21)23-17(22-14)12-5-3-2-4-6-12/h2-10,24H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3789 kcal/mol

Physical Properties
Molecular Weight: 330.309 g/mol	logS: -6.69002	SlogP: 5.15492	Reactive groups: 0

Topological Properties
Globularity: 0.0680233	Sterimol/B1: 2.47543	Sterimol/B2: 4.99527	Sterimol/B3: 5.23096
Sterimol/B4: 6.06296	Sterimol/L: 15.5367

Surface and Volume Properties
Accessible surface: 553.131	Positive charged surface: 262.262	Negative charged surface: 281.865	Volume: 291
Hydrophobic surface: 391.934	Hydrophilic surface: 161.197

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.