MMsINC Database Search


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MMsINC code: MMs01298171

Type: Neutral
Formula: C₂₀H₂₂F₃N₅O

SMILES:

FC(F)(F)Cn1c(C)c(cc1C)\C=N\NC(=O)c1cc2nc(n(c2cc1)CC)C

InChI:

InChI=1/C20H22F3N5O/c1-5-27-14(4)25-17-9-15(6-7-18(17)27)19(29)26-24-10-16-8-12(2)28(13(16)3)11-20(21,22)23/h6-10H,5,11H2,1-4H3,(H,26,29)/b24-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1433 kcal/mol

Physical Properties
Molecular Weight: 405.424 g/mol	logS: -4.21836	SlogP: 5.06186	Reactive groups: 0

Topological Properties
Globularity: 0.0163605	Sterimol/B1: 2.13971	Sterimol/B2: 2.92412	Sterimol/B3: 3.97294
Sterimol/B4: 5.82186	Sterimol/L: 19.7632

Surface and Volume Properties
Accessible surface: 668.75	Positive charged surface: 381.167	Negative charged surface: 287.583	Volume: 373
Hydrophobic surface: 453.905	Hydrophilic surface: 214.845

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.