MMsINC Database Search


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MMsINC code: MMs03153860

Type: Neutral
Formula: C₁₈H₁₅F₄N₃

SMILES:

Fc1ccc(cc1)-c1n(C)c(nc1)NCc1ccc(cc1)C(F)(F)F

InChI:

InChI=1/C18H15F4N3/c1-25-16(13-4-8-15(19)9-5-13)11-24-17(25)23-10-12-2-6-14(7-3-12)18(20,21)22/h2-9,11H,10H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1946 kcal/mol

Physical Properties
Molecular Weight: 349.331 g/mol	logS: -5.79592	SlogP: 5.7942	Reactive groups: 0

Topological Properties
Globularity: 0.0369681	Sterimol/B1: 2.6478	Sterimol/B2: 3.41678	Sterimol/B3: 3.94265
Sterimol/B4: 5.81186	Sterimol/L: 19.0401

Surface and Volume Properties
Accessible surface: 573.96	Positive charged surface: 296.902	Negative charged surface: 277.058	Volume: 304.5
Hydrophobic surface: 430.589	Hydrophilic surface: 143.371

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.