MMsINC Database Search


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MMsINC code: MMs03398181

Type: Neutral
Formula: C₁₄H₁₂F₃N₃O₂

SMILES:

FC(F)(F)c1ccc(cc1)C1NC(Cc2[nH]cnc12)C(O)=O

InChI:

InChI=1/C14H12F3N3O2/c15-14(16,17)8-3-1-7(2-4-8)11-12-9(18-6-19-12)5-10(20-11)13(21)22/h1-4,6,10-11,20H,5H2,(H,18,19)(H,21,22)/t10-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4118 kcal/mol

Physical Properties
Molecular Weight: 311.263 g/mol	logS: -3.0396	SlogP: 2.52377	Reactive groups: 0

Topological Properties
Globularity: 0.150049	Sterimol/B1: 2.45242	Sterimol/B2: 3.37969	Sterimol/B3: 5.01167
Sterimol/B4: 5.87547	Sterimol/L: 13.4512

Surface and Volume Properties
Accessible surface: 484.273	Positive charged surface: 276.901	Negative charged surface: 207.373	Volume: 249.5
Hydrophobic surface: 240.318	Hydrophilic surface: 243.955

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.