MMsINC Database Search


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

MMsINC code: MMs02286989

Type: Ionized
Formula: C₁₆H₁₁N₂O₂-

SMILES:

O=C([O-])\C(=N/c1ccccc1)\c1c2c([nH]c1)cccc2

InChI:

InChI=1/C16H12N2O2/c19-16(20)15(18-11-6-2-1-3-7-11)13-10-17-14-9-5-4-8-12(13)14/h1-10,17H,(H,19,20)/p-1/b18-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1515 kcal/mol

Physical Properties
Molecular Weight: 263.276 g/mol	logS: -4.15461	SlogP: 2.0386	Reactive groups: 0

Topological Properties
Globularity: 0.0739195	Sterimol/B1: 3.63468	Sterimol/B2: 3.63544	Sterimol/B3: 4.17075
Sterimol/B4: 5.34527	Sterimol/L: 14.6423

Surface and Volume Properties
Accessible surface: 487.002	Positive charged surface: 233.795	Negative charged surface: 247.485	Volume: 252.375
Hydrophobic surface: 372.444	Hydrophilic surface: 114.558

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02286988
NCID-ZINC01646359