MMsINC Database Search


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MMsINC code: MMs03153776

Type: Neutral
Formula: C₁₉H₁₈F₃N₃

SMILES:

FC(F)(F)c1ccc(cc1)CNc1ncc(n1C)-c1ccc(cc1)C

InChI:

InChI=1/C19H18F3N3/c1-13-3-7-15(8-4-13)17-12-24-18(25(17)2)23-11-14-5-9-16(10-6-14)19(20,21)22/h3-10,12H,11H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6114 kcal/mol

Physical Properties
Molecular Weight: 345.368 g/mol	logS: -5.97486	SlogP: 5.96352	Reactive groups: 0

Topological Properties
Globularity: 0.0313448	Sterimol/B1: 2.97936	Sterimol/B2: 3.54344	Sterimol/B3: 3.8187
Sterimol/B4: 5.3757	Sterimol/L: 19.866

Surface and Volume Properties
Accessible surface: 597.7	Positive charged surface: 333.292	Negative charged surface: 264.408	Volume: 319.5
Hydrophobic surface: 454.762	Hydrophilic surface: 142.938

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.