MMsINC Database Search


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

MMsINC code: MMs03470805

Type: Neutral
Formula: C₁₇H₁₂FN₃O₃

SMILES:

Fc1ccc(cc1)Cc1oc(cn1)C(=O)\C=C(\O)/c1ncccn1

InChI:

InChI=1/C17H12FN3O3/c18-12-4-2-11(3-5-12)8-16-21-10-15(24-16)13(22)9-14(23)17-19-6-1-7-20-17/h1-7,9-10,23H,8H2/b14-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8503 kcal/mol

Physical Properties
Molecular Weight: 325.299 g/mol	logS: -3.26945	SlogP: 2.97627	Reactive groups: 1

Topological Properties
Globularity: 0.0540608	Sterimol/B1: 2.83834	Sterimol/B2: 3.56561	Sterimol/B3: 3.96393
Sterimol/B4: 7.45049	Sterimol/L: 17.0035

Surface and Volume Properties
Accessible surface: 575.178	Positive charged surface: 367.914	Negative charged surface: 207.264	Volume: 288.5
Hydrophobic surface: 460.168	Hydrophilic surface: 115.01

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs03470806 PUBCHEM-ZINC05975135	MMs03470809 PUBCHEM-ZINC05975135	MMs03470808 PUBCHEM-ZINC05975135
MMs03470807 PUBCHEM-ZINC05975135