MMsINC Database Search


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

MMsINC code: MMs03647744

Type: Ionized
Formula: C₁₇H₁₄NO₂-

SMILES:

O=C([O-])c1ccc(cc1)Cn1c2c(cc1C)cccc2

InChI:

InChI=1/C17H15NO2/c1-12-10-15-4-2-3-5-16(15)18(12)11-13-6-8-14(9-7-13)17(19)20/h2-10H,11H2,1H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6366 kcal/mol

Physical Properties
Molecular Weight: 264.304 g/mol	logS: -3.87993	SlogP: 2.62792	Reactive groups: 0

Topological Properties
Globularity: 0.124719	Sterimol/B1: 2.30557	Sterimol/B2: 3.24826	Sterimol/B3: 4.06354
Sterimol/B4: 7.33884	Sterimol/L: 14.7563

Surface and Volume Properties
Accessible surface: 482.865	Positive charged surface: 244.59	Negative charged surface: 233.063	Volume: 263.5
Hydrophobic surface: 382.499	Hydrophilic surface: 100.366

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs03647743
PUBCHEM-ZINC06266432