MMsINC Database Search


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

MMsINC code: MMs01529144

Type: Ionized
Formula: C₁₇H₁₂FN₂O₂-

SMILES:

Fc1ccc(-n2nc(-c3ccc(cc3)C)c(c2)C(=O)[O-])cc1

InChI:

InChI=1/C17H13FN2O2/c1-11-2-4-12(5-3-11)16-15(17(21)22)10-20(19-16)14-8-6-13(18)7-9-14/h2-10H,1H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.935 kcal/mol

Physical Properties
Molecular Weight: 295.293 g/mol	logS: -4.93272	SlogP: 2.35032	Reactive groups: 0

Topological Properties
Globularity: 0.0229195	Sterimol/B1: 2.67791	Sterimol/B2: 2.99032	Sterimol/B3: 3.48987
Sterimol/B4: 7.39609	Sterimol/L: 16.1624

Surface and Volume Properties
Accessible surface: 521.524	Positive charged surface: 239.563	Negative charged surface: 281.961	Volume: 273.375
Hydrophobic surface: 409.591	Hydrophilic surface: 111.933

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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:

Parent related molecule:

MMs01529143
ENAMINE-ZINC03888032