MMsINC Database Search


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MMsINC code: MMs02111237

Type: Neutral
Formula: C₁₇H₁₃F₃N₂O₃

SMILES:

FC(F)(F)c1nc2Oc3c(cccc3)C(=O)c2cc1C(=O)NC(C)C

InChI:

InChI=1/C17H13F3N2O3/c1-8(2)21-15(24)11-7-10-13(23)9-5-3-4-6-12(9)25-16(10)22-14(11)17(18,19)20/h3-8H,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3968 kcal/mol

Physical Properties
Molecular Weight: 350.296 g/mol	logS: -5.06978	SlogP: 3.8868	Reactive groups: 0

Topological Properties
Globularity: 0.040509	Sterimol/B1: 2.46274	Sterimol/B2: 2.85835	Sterimol/B3: 4.69261
Sterimol/B4: 7.48748	Sterimol/L: 16.225

Surface and Volume Properties
Accessible surface: 556.816	Positive charged surface: 284.398	Negative charged surface: 272.418	Volume: 290
Hydrophobic surface: 332.295	Hydrophilic surface: 224.521

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.