MMsINC Database Search


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MMsINC code: MMs02610995

Type: Neutral
Formula: C₁₈H₁₄F₃N₃

SMILES:

FC(F)(F)c1cc(ccc1)-c1nc(nc(Nc2ccccc2)c1)C

InChI:

InChI=1/C18H14F3N3/c1-12-22-16(13-6-5-7-14(10-13)18(19,20)21)11-17(23-12)24-15-8-3-2-4-9-15/h2-11H,1H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.268 kcal/mol

Physical Properties
Molecular Weight: 329.325 g/mol	logS: -5.66334	SlogP: 5.52592	Reactive groups: 0

Topological Properties
Globularity: 0.0209823	Sterimol/B1: 1.9767	Sterimol/B2: 2.63566	Sterimol/B3: 3.20203
Sterimol/B4: 7.90383	Sterimol/L: 17.4137

Surface and Volume Properties
Accessible surface: 554.487	Positive charged surface: 265.992	Negative charged surface: 283.911	Volume: 295
Hydrophobic surface: 401.962	Hydrophilic surface: 152.525

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.