MMsINC Database Search


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

MMsINC code: MMs03881872

Type: Ionized
Formula: C₁₆H₁₀NO₂-

SMILES:

O=C([O-])c1ccc(cc1)-c1c2ncccc2ccc1

InChI:

InChI=1/C16H11NO2/c18-16(19)13-8-6-11(7-9-13)14-5-1-3-12-4-2-10-17-15(12)14/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)=72.5232 kcal/mol

Physical Properties
Molecular Weight: 248.261 g/mol	logS: -4.62965	SlogP: 2.2653	Reactive groups: 0

Topological Properties
Globularity: 0.0661198	Sterimol/B1: 2.52294	Sterimol/B2: 2.84853	Sterimol/B3: 3.58288
Sterimol/B4: 7.40326	Sterimol/L: 14.0603

Surface and Volume Properties
Accessible surface: 459.996	Positive charged surface: 238.498	Negative charged surface: 214.775	Volume: 238.625
Hydrophobic surface: 359	Hydrophilic surface: 100.996

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:

MMs03881871
PUBCHEM-ZINC06863640