MMsINC Database Search


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MMsINC code: MMs02662522

Type: Neutral
Formula: C₂₀H₁₃FN₂O

SMILES:

Fc1ccc(cc1)\C=N\c1ccc(cc1)-c1oc2c(n1)cccc2

InChI:

InChI=1/C20H13FN2O/c21-16-9-5-14(6-10-16)13-22-17-11-7-15(8-12-17)20-23-18-3-1-2-4-19(18)24-20/h1-13H/b22-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8814 kcal/mol

Physical Properties
Molecular Weight: 316.335 g/mol	logS: -6.92027	SlogP: 5.3845	Reactive groups: 0

Topological Properties
Globularity: 0.0104329	Sterimol/B1: 2.58329	Sterimol/B2: 2.86864	Sterimol/B3: 3.08792
Sterimol/B4: 4.92267	Sterimol/L: 20.3441

Surface and Volume Properties
Accessible surface: 585.582	Positive charged surface: 309.492	Negative charged surface: 276.09	Volume: 297.75
Hydrophobic surface: 529.387	Hydrophilic surface: 56.195

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

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Ions/Tautomers related molecules: no related molecules available.