MMsINC Database Search


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MMsINC code: MMs01870185

Type: Neutral
Formula: C₂₀H₁₄FN₃O

SMILES:

Fc1ccccc1-c1nc(Nc2ccc(O)cc2)c2c(n1)cccc2

InChI:

InChI=1/C20H14FN3O/c21-17-7-3-1-5-15(17)19-23-18-8-4-2-6-16(18)20(24-19)22-13-9-11-14(25)12-10-13/h1-12,25H,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7625 kcal/mol

Physical Properties
Molecular Weight: 331.35 g/mol	logS: -6.68469	SlogP: 4.8851	Reactive groups: 0

Topological Properties
Globularity: 0.0542397	Sterimol/B1: 2.93802	Sterimol/B2: 3.02193	Sterimol/B3: 3.16826
Sterimol/B4: 9.93593	Sterimol/L: 14.8052

Surface and Volume Properties
Accessible surface: 563.495	Positive charged surface: 308.456	Negative charged surface: 247.103	Volume: 307.5
Hydrophobic surface: 472.582	Hydrophilic surface: 90.913

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

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Ions/Tautomers related molecules: no related molecules available.