MMsINC Database Search


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

MMsINC code: MMs02642317

Type: Neutral
Formula: C₂₀H₁₃FN₂O₃

SMILES:

Fc1cccc(\C=N\c2cc(O)c(cc2)-c2oc3c(n2)cccc3)c1O

InChI:

InChI=1/C20H13FN2O3/c21-15-5-3-4-12(19(15)25)11-22-13-8-9-14(17(24)10-13)20-23-16-6-1-2-7-18(16)26-20/h1-11,24-25H/b22-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.736 kcal/mol

Physical Properties
Molecular Weight: 348.333 g/mol	logS: -6.19637	SlogP: 4.7957	Reactive groups: 0

Topological Properties
Globularity: 0.0128613	Sterimol/B1: 2.75056	Sterimol/B2: 2.95915	Sterimol/B3: 3.10872
Sterimol/B4: 5.23406	Sterimol/L: 20.0732

Surface and Volume Properties
Accessible surface: 599.717	Positive charged surface: 338.981	Negative charged surface: 260.737	Volume: 311.375
Hydrophobic surface: 474.78	Hydrophilic surface: 124.937

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.