MMsINC Database Search


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MMsINC code: MMs02645844

Type: Neutral
Formula: C₁₆H₁₀F₃N₃O₂

SMILES:

FC(F)(F)c1ccccc1NC(=O)C1=CN=C2N(C=CC=C2)C1=O

InChI:

InChI=1/C16H10F3N3O2/c17-16(18,19)11-5-1-2-6-12(11)21-14(23)10-9-20-13-7-3-4-8-22(13)15(10)24/h1-9H,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1303 kcal/mol

Physical Properties
Molecular Weight: 333.269 g/mol	logS: -4.55041	SlogP: 3.1635	Reactive groups: 0

Topological Properties
Globularity: 0.0116805	Sterimol/B1: 2.44371	Sterimol/B2: 2.94409	Sterimol/B3: 4.32924
Sterimol/B4: 5.09133	Sterimol/L: 16.2273

Surface and Volume Properties
Accessible surface: 504.828	Positive charged surface: 236.732	Negative charged surface: 268.096	Volume: 269
Hydrophobic surface: 346.811	Hydrophilic surface: 158.017

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.