MMsINC Database Search


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MMsINC code: MMs02610630

Type: Neutral
Formula: C₂₁H₁₄F₃N₅O

SMILES:

FC(F)(F)Oc1ccc(Nc2nc(nc(c2)-c2cccnc2)-c2ncccc2)cc1

InChI:

InChI=1/C21H14F3N5O/c22-21(23,24)30-16-8-6-15(7-9-16)27-19-12-18(14-4-3-10-25-13-14)28-20(29-19)17-5-1-2-11-26-17/h1-13H,(H,27,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.962 kcal/mol

Physical Properties
Molecular Weight: 409.371 g/mol	logS: -5.94201	SlogP: 5.6627	Reactive groups: 0

Topological Properties
Globularity: 0.0212405	Sterimol/B1: 2.54815	Sterimol/B2: 3.53602	Sterimol/B3: 3.88086
Sterimol/B4: 9.11899	Sterimol/L: 18.5516

Surface and Volume Properties
Accessible surface: 628.758	Positive charged surface: 341.267	Negative charged surface: 282.084	Volume: 350.125
Hydrophobic surface: 434.352	Hydrophilic surface: 194.406

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.