MMsINC Database Search


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

MMsINC code: MMs03106829

Type: Neutral
Formula: C₁₇H₁₄FN₃O

SMILES:

Fc1ccc(Nc2ncncc2-c2cc(OC)ccc2)cc1

InChI:

InChI=1/C17H14FN3O/c1-22-15-4-2-3-12(9-15)16-10-19-11-20-17(16)21-14-7-5-13(18)6-8-14/h2-11H,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8512 kcal/mol

Physical Properties
Molecular Weight: 295.317 g/mol	logS: -4.99106	SlogP: 4.0349	Reactive groups: 0

Topological Properties
Globularity: 0.0572163	Sterimol/B1: 2.16494	Sterimol/B2: 3.78582	Sterimol/B3: 4.46068
Sterimol/B4: 6.61375	Sterimol/L: 16.1305

Surface and Volume Properties
Accessible surface: 522.89	Positive charged surface: 335.829	Negative charged surface: 182.671	Volume: 277.375
Hydrophobic surface: 453.274	Hydrophilic surface: 69.616

Pharmacophoric Properties
Hydrogen bond donors: 1	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.