MMsINC Database Search


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MMsINC code: MMs01950721

Type: Neutral
Formula: C₁₉H₁₃F₃N₄O

SMILES:

FC(F)(F)c1cc(ccc1)-c1oc(cc1)\C=N\Nc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C19H13F3N4O/c20-19(21,22)13-5-3-4-12(10-13)17-9-8-14(27-17)11-23-26-18-24-15-6-1-2-7-16(15)25-18/h1-11H,(H2,24,25,26)/b23-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1914 kcal/mol

Physical Properties
Molecular Weight: 370.334 g/mol	logS: -7.23165	SlogP: 5.5992	Reactive groups: 0

Topological Properties
Globularity: 0.00306671	Sterimol/B1: 2.63806	Sterimol/B2: 2.63809	Sterimol/B3: 4.21766
Sterimol/B4: 7.70827	Sterimol/L: 18.2399

Surface and Volume Properties
Accessible surface: 633.417	Positive charged surface: 309.366	Negative charged surface: 324.051	Volume: 319.375
Hydrophobic surface: 411.732	Hydrophilic surface: 221.685

Pharmacophoric Properties
Hydrogen bond donors: 3	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.