MMsINC Database Search


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MMsINC code: MMs02795778

Type: Neutral
Formula: C₁₇H₁₅F₃N₄

SMILES:

FC(F)(F)c1nc(N(CCc2ccncc2)C)c2c(n1)cccc2

InChI:

InChI=1/C17H15F3N4/c1-24(11-8-12-6-9-21-10-7-12)15-13-4-2-3-5-14(13)22-16(23-15)17(18,19)20/h2-7,9-10H,8,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.316 kcal/mol

Physical Properties
Molecular Weight: 332.329 g/mol	logS: -3.83269	SlogP: 4.03397	Reactive groups: 0

Topological Properties
Globularity: 0.145222	Sterimol/B1: 2.02629	Sterimol/B2: 5.40253	Sterimol/B3: 5.60354
Sterimol/B4: 6.53074	Sterimol/L: 14.5048

Surface and Volume Properties
Accessible surface: 558.144	Positive charged surface: 322.512	Negative charged surface: 231.738	Volume: 291.375
Hydrophobic surface: 403.751	Hydrophilic surface: 154.393

Pharmacophoric Properties
Hydrogen bond donors: 0	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.