MMsINC Database Search


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

MMsINC code: MMs02709749

Type: Ionized
Formula: C₁₆H₁₂NO₂-

SMILES:

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

InChI:

InChI=1/C16H13NO2/c18-16(19)14-7-5-12(6-8-14)11-17-10-9-13-3-1-2-4-15(13)17/h1-10H,11H2,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9614 kcal/mol

Physical Properties
Molecular Weight: 250.277 g/mol	logS: -3.56654	SlogP: 2.3195	Reactive groups: 0

Topological Properties
Globularity: 0.116453	Sterimol/B1: 2.74117	Sterimol/B2: 3.07995	Sterimol/B3: 4.4293
Sterimol/B4: 5.5469	Sterimol/L: 14.3335

Surface and Volume Properties
Accessible surface: 462.347	Positive charged surface: 224.241	Negative charged surface: 232.937	Volume: 246.75
Hydrophobic surface: 348	Hydrophilic surface: 114.347

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:

MMs02709748
PUBCHEM-ZINC00581669