MMsINC Database Search


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MMsINC code: MMs02120049

Type: Neutral
Formula: C₁₉H₁₄F₃N₃O₄

SMILES:

FC(F)(F)c1cc(Oc2ncc(cc2)C=C2C(=O)N(C)C(=O)N(C)C2=O)ccc1

InChI:

InChI=1/C19H14F3N3O4/c1-24-16(26)14(17(27)25(2)18(24)28)8-11-6-7-15(23-10-11)29-13-5-3-4-12(9-13)19(20,21)22/h3-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7479 kcal/mol

Physical Properties
Molecular Weight: 405.332 g/mol	logS: -4.4915	SlogP: 3.638	Reactive groups: 0

Topological Properties
Globularity: 0.0743209	Sterimol/B1: 3.18354	Sterimol/B2: 4.66774	Sterimol/B3: 4.75541
Sterimol/B4: 5.5129	Sterimol/L: 17.67

Surface and Volume Properties
Accessible surface: 613.692	Positive charged surface: 349.908	Negative charged surface: 263.784	Volume: 332.25
Hydrophobic surface: 417.98	Hydrophilic surface: 195.712

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.