MMsINC Database Search


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MMsINC code: MMs02613186

Type: Neutral
Formula: C₁₇H₁₂F₃N₃O

SMILES:

FC(F)(F)c1cc(NC(=O)c2cc3cccnc3nc2C)ccc1

InChI:

InChI=1/C17H12F3N3O/c1-10-14(8-11-4-3-7-21-15(11)22-10)16(24)23-13-6-2-5-12(9-13)17(18,19)20/h2-9H,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.497 kcal/mol

Physical Properties
Molecular Weight: 331.297 g/mol	logS: -5.76483	SlogP: 4.52082	Reactive groups: 0

Topological Properties
Globularity: 0.0203835	Sterimol/B1: 2.19673	Sterimol/B2: 2.2462	Sterimol/B3: 3.95206
Sterimol/B4: 7.54098	Sterimol/L: 16.7942

Surface and Volume Properties
Accessible surface: 532.237	Positive charged surface: 261.039	Negative charged surface: 266.455	Volume: 282.25
Hydrophobic surface: 365.17	Hydrophilic surface: 167.067

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.