MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01730263

Type: Neutral
Formula: C₂₀H₁₄FN₃O

SMILES:

Fc1ccc(Nc2nc(nc3c2cccc3)-c2ccccc2O)cc1

InChI:

InChI=1/C20H14FN3O/c21-13-9-11-14(12-10-13)22-19-15-5-1-3-7-17(15)23-20(24-19)16-6-2-4-8-18(16)25/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)=91.3963 kcal/mol

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

Topological Properties
Globularity: 0.0276879	Sterimol/B1: 2.56319	Sterimol/B2: 2.80375	Sterimol/B3: 2.84445
Sterimol/B4: 11.6234	Sterimol/L: 13.2366

Surface and Volume Properties
Accessible surface: 548.499	Positive charged surface: 287.92	Negative charged surface: 249.765	Volume: 306.625
Hydrophobic surface: 473.237	Hydrophilic surface: 75.262

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.