MMsINC Database Search


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

MMsINC code: MMs03212538

Type: Neutral
Formula: C₁₇H₁₈FN₃O₄

SMILES:

Fc1cc2c3N(C=C(C(O)=O)C2=O)CCOc3c1N1CCN(CC1)C

InChI:

InChI=1/C17H18FN3O4/c1-19-2-4-20(5-3-19)14-12(18)8-10-13-16(14)25-7-6-21(13)9-11(15(10)22)17(23)24/h8-9H,2-7H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.073 kcal/mol

Physical Properties
Molecular Weight: 347.346 g/mol	logS: -2.51238	SlogP: 0.9411	Reactive groups: 1

Topological Properties
Globularity: 0.0556075	Sterimol/B1: 3.57458	Sterimol/B2: 3.58686	Sterimol/B3: 4.57148
Sterimol/B4: 5.40444	Sterimol/L: 16.7444

Surface and Volume Properties
Accessible surface: 545.981	Positive charged surface: 421.8	Negative charged surface: 124.181	Volume: 303.375
Hydrophobic surface: 390.789	Hydrophilic surface: 155.192

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: no related molecules available.