MMsINC Database Search


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MMsINC code: MMs02150572

Type: Neutral
Formula: C₁₉H₁₃F₄N₃O₂

SMILES:

Fc1ccc(NC(=O)Nc2ccc(Oc3cc(ccc3)C(F)(F)F)nc2)cc1

InChI:

InChI=1/C19H13F4N3O2/c20-13-4-6-14(7-5-13)25-18(27)26-15-8-9-17(24-11-15)28-16-3-1-2-12(10-16)19(21,22)23/h1-11H,(H2,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5413 kcal/mol

Physical Properties
Molecular Weight: 391.324 g/mol	logS: -5.43941	SlogP: 5.9873	Reactive groups: 0

Topological Properties
Globularity: 0.0532603	Sterimol/B1: 3.04473	Sterimol/B2: 3.3642	Sterimol/B3: 4.19414
Sterimol/B4: 5.89193	Sterimol/L: 18.7721

Surface and Volume Properties
Accessible surface: 616.55	Positive charged surface: 302.552	Negative charged surface: 313.998	Volume: 322
Hydrophobic surface: 448.141	Hydrophilic surface: 168.409

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.