MMsINC Database Search


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MMsINC code: MMs02610832

Type: Neutral
Formula: C₁₉H₁₆FN₃

SMILES:

Fc1ccc(cc1)-c1nc(nc(NC2CC2)c1)-c1ccccc1

InChI:

InChI=1/C19H16FN3/c20-15-8-6-13(7-9-15)17-12-18(21-16-10-11-16)23-19(22-17)14-4-2-1-3-5-14/h1-9,12,16H,10-11H2,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5827 kcal/mol

Physical Properties
Molecular Weight: 305.356 g/mol	logS: -6.32366	SlogP: 4.524	Reactive groups: 0

Topological Properties
Globularity: 0.0182943	Sterimol/B1: 2.7193	Sterimol/B2: 2.92012	Sterimol/B3: 5.29783
Sterimol/B4: 8.27755	Sterimol/L: 14.2549

Surface and Volume Properties
Accessible surface: 566.859	Positive charged surface: 298.327	Negative charged surface: 257.461	Volume: 298.125
Hydrophobic surface: 470.941	Hydrophilic surface: 95.918

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.