MMsINC Database Search


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MMsINC code: MMs01277118

Type: Neutral
Formula: C₁₇H₁₂F₃N₃O₃

SMILES:

FC(F)(F)c1ccc(nc1)-n1ncc(c1)C(=O)c1cc(OC)ccc1O

InChI:

InChI=1/C17H12F3N3O3/c1-26-12-3-4-14(24)13(6-12)16(25)10-7-22-23(9-10)15-5-2-11(8-21-15)17(18,19)20/h2-9,24H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.429 kcal/mol

Physical Properties
Molecular Weight: 363.295 g/mol	logS: -3.4097	SlogP: 3.5428	Reactive groups: 0

Topological Properties
Globularity: 0.0498419	Sterimol/B1: 2.13673	Sterimol/B2: 2.88018	Sterimol/B3: 4.49126
Sterimol/B4: 5.76348	Sterimol/L: 18.5583

Surface and Volume Properties
Accessible surface: 585.348	Positive charged surface: 309.272	Negative charged surface: 276.076	Volume: 298.5
Hydrophobic surface: 347.144	Hydrophilic surface: 238.204

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.