MMsINC Database Search


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MMsINC code: MMs03742666

Type: Neutral
Formula: C₂₁H₁₃F₃N₄O₂

SMILES:

FC(F)(F)c1cc(N2C(O)=C(c3c(cccc3)C2=O)\C=N\c2ncccn2)ccc1

InChI:

InChI=1/C21H13F3N4O2/c22-21(23,24)13-5-3-6-14(11-13)28-18(29)16-8-2-1-7-15(16)17(19(28)30)12-27-20-25-9-4-10-26-20/h1-12,30H/b27-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.241 kcal/mol

Physical Properties
Molecular Weight: 410.355 g/mol	logS: -6.12906	SlogP: 5.0964	Reactive groups: 0

Topological Properties
Globularity: 0.0649692	Sterimol/B1: 3.33028	Sterimol/B2: 3.97328	Sterimol/B3: 4.43483
Sterimol/B4: 9.21861	Sterimol/L: 17.3027

Surface and Volume Properties
Accessible surface: 624.585	Positive charged surface: 325.699	Negative charged surface: 298.886	Volume: 343.875
Hydrophobic surface: 416.821	Hydrophilic surface: 207.764

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.