MMsINC Database Search


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

MMsINC code: MMs03939238

Type: Ionized
Formula: C₁₇H₁₂NO₂-

SMILES:

O=C([O-])c1ccc(nc1C)-c1c2c(ccc1)cccc2

InChI:

InChI=1/C17H13NO2/c1-11-13(17(19)20)9-10-16(18-11)15-8-4-6-12-5-2-3-7-14(12)15/h2-10H,1H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6364 kcal/mol

Physical Properties
Molecular Weight: 262.288 g/mol	logS: -4.94304	SlogP: 2.57372	Reactive groups: 0

Topological Properties
Globularity: 0.106585	Sterimol/B1: 2.23722	Sterimol/B2: 3.53618	Sterimol/B3: 5.13193
Sterimol/B4: 6.24626	Sterimol/L: 13.9145

Surface and Volume Properties
Accessible surface: 479.479	Positive charged surface: 241.009	Negative charged surface: 228.516	Volume: 256.125
Hydrophobic surface: 393.249	Hydrophilic surface: 86.23

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:

MMs03939237
SPECS-ZINC04568138