MMsINC Database Search


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MMsINC code: MMs00709424

Type: Neutral
Formula: C₁₈H₁₅F₃N₄O

SMILES:

FC(F)(F)c1nc(nc(c1)-c1ccccc1OC)NCc1cccnc1

InChI:

InChI=1/C18H15F3N4O/c1-26-15-7-3-2-6-13(15)14-9-16(18(19,20)21)25-17(24-14)23-11-12-5-4-8-22-10-12/h2-10H,11H2,1H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3465 kcal/mol

Physical Properties
Molecular Weight: 360.339 g/mol	logS: -4.85073	SlogP: 4.756	Reactive groups: 0

Topological Properties
Globularity: 0.041242	Sterimol/B1: 1.969	Sterimol/B2: 3.55817	Sterimol/B3: 3.67948
Sterimol/B4: 9.84962	Sterimol/L: 16.4856

Surface and Volume Properties
Accessible surface: 603.471	Positive charged surface: 356.22	Negative charged surface: 241.715	Volume: 312.5
Hydrophobic surface: 437.283	Hydrophilic surface: 166.188

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.