MMsINC Database Search


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

MMsINC code: MMs00939367

Type: Ionized
Formula: C₁₆H₁₀NO₂-

SMILES:

O=C([O-])c1cc(cc2c1cccc2)-c1ccncc1

InChI:

InChI=1/C16H11NO2/c18-16(19)15-10-13(11-5-7-17-8-6-11)9-12-3-1-2-4-14(12)15/h1-10H,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6678 kcal/mol

Physical Properties
Molecular Weight: 248.261 g/mol	logS: -4.66085	SlogP: 2.2653	Reactive groups: 0

Topological Properties
Globularity: 0.0472829	Sterimol/B1: 2.56738	Sterimol/B2: 2.67577	Sterimol/B3: 3.31447
Sterimol/B4: 7.37916	Sterimol/L: 13.7663

Surface and Volume Properties
Accessible surface: 453.17	Positive charged surface: 239.518	Negative charged surface: 199.902	Volume: 239
Hydrophobic surface: 355.155	Hydrophilic surface: 98.015

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:

MMs00939366
CHEMDIV-ZINC04638807