MMsINC Database Search


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

MMsINC code: MMs00137363

Type: Neutral
Formula: C₁₅H₁₂FN₃O₂

SMILES:

Fc1ccc(cc1)-c1onc(n1)-c1ccc(nc1OC)C

InChI:

InChI=1/C15H12FN3O2/c1-9-3-8-12(15(17-9)20-2)13-18-14(21-19-13)10-4-6-11(16)7-5-10/h3-8H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8864 kcal/mol

Physical Properties
Molecular Weight: 285.278 g/mol	logS: -5.74944	SlogP: 3.25472	Reactive groups: 0

Topological Properties
Globularity: 0.00558153	Sterimol/B1: 2.3722	Sterimol/B2: 2.512	Sterimol/B3: 3.02018
Sterimol/B4: 6.92046	Sterimol/L: 16.602

Surface and Volume Properties
Accessible surface: 526.395	Positive charged surface: 317.613	Negative charged surface: 208.782	Volume: 258.75
Hydrophobic surface: 466.011	Hydrophilic surface: 60.384

Pharmacophoric Properties
Hydrogen bond donors: 0	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.