MMsINC Database Search


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MMsINC code: MMs02609214

Type: Neutral
Formula: C₁₈H₁₄F₃N₃O

SMILES:

FC(F)(F)Oc1ccc(Nc2ncc(cn2)-c2ccc(cc2)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8505 kcal/mol

Physical Properties
Molecular Weight: 345.324 g/mol	logS: -6.59943	SlogP: 5.51412	Reactive groups: 0

Topological Properties
Globularity: 0.0137206	Sterimol/B1: 2.98507	Sterimol/B2: 3.00649	Sterimol/B3: 3.18278
Sterimol/B4: 5.40115	Sterimol/L: 19.1987

Surface and Volume Properties
Accessible surface: 567.716	Positive charged surface: 286.239	Negative charged surface: 270.639	Volume: 300.5
Hydrophobic surface: 400.293	Hydrophilic surface: 167.423

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.