MMsINC Database Search


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MMsINC code: MMs02150413

Type: Neutral
Formula: C₁₈H₁₂F₃N₅

SMILES:

FC(F)(F)c1cc(Nc2ncnc3n(ncc23)-c2ccccc2)ccc1

InChI:

InChI=1/C18H12F3N5/c19-18(20,21)12-5-4-6-13(9-12)25-16-15-10-24-26(17(15)23-11-22-16)14-7-2-1-3-8-14/h1-11H,(H,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.662 kcal/mol

Physical Properties
Molecular Weight: 355.323 g/mol	logS: -6.04096	SlogP: 4.8894	Reactive groups: 0

Topological Properties
Globularity: 0.0349763	Sterimol/B1: 3.02957	Sterimol/B2: 3.77086	Sterimol/B3: 3.79503
Sterimol/B4: 5.52367	Sterimol/L: 17.3176

Surface and Volume Properties
Accessible surface: 562.08	Positive charged surface: 287.974	Negative charged surface: 268.56	Volume: 302.375
Hydrophobic surface: 390.502	Hydrophilic surface: 171.578

Pharmacophoric Properties
Hydrogen bond donors: 1	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.