MMsINC Database Search


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

MMsINC code: MMs00111715

Type: Neutral
Formula: C₂₀H₁₄FN₃O₂

SMILES:

Fc1ccc(cc1)C(=O)Nc1cccc(-c2oc3cccnc3n2)c1C

InChI:

InChI=1/C20H14FN3O2/c1-12-15(20-24-18-17(26-20)6-3-11-22-18)4-2-5-16(12)23-19(25)13-7-9-14(21)10-8-13/h2-11H,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.152 kcal/mol

Physical Properties
Molecular Weight: 347.349 g/mol	logS: -7.57747	SlogP: 4.58962	Reactive groups: 0

Topological Properties
Globularity: 0.019852	Sterimol/B1: 2.76788	Sterimol/B2: 3.22012	Sterimol/B3: 3.71669
Sterimol/B4: 6.81278	Sterimol/L: 18.6175

Surface and Volume Properties
Accessible surface: 578.039	Positive charged surface: 319.127	Negative charged surface: 258.911	Volume: 315.25
Hydrophobic surface: 491.09	Hydrophilic surface: 86.949

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.