MMsINC Database Search


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MMsINC code: MMs02611042

Type: Neutral
Formula: C₂₁H₁₄F₃N₅

SMILES:

FC(F)(F)c1cc(ccc1)-c1nc(nc(Nc2ccncc2)c1)-c1ccncc1

InChI:

InChI=1/C21H14F3N5/c22-21(23,24)16-3-1-2-15(12-16)18-13-19(27-17-6-10-26-11-7-17)29-20(28-18)14-4-8-25-9-5-14/h1-13H,(H,26,27,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5819 kcal/mol

Physical Properties
Molecular Weight: 393.372 g/mol	logS: -5.84043	SlogP: 5.6745	Reactive groups: 0

Topological Properties
Globularity: 0.0169775	Sterimol/B1: 2.51755	Sterimol/B2: 2.54688	Sterimol/B3: 3.03281
Sterimol/B4: 9.59403	Sterimol/L: 16.6636

Surface and Volume Properties
Accessible surface: 609.574	Positive charged surface: 329.428	Negative charged surface: 269.765	Volume: 343.5
Hydrophobic surface: 429.356	Hydrophilic surface: 180.218

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.