MMsINC Database Search


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

MMsINC code: MMs00457735

Type: Ionized
Formula: C₁₄H₁₁N₂O₃-

SMILES:

Oc1ccccc1N\N=C(/C(=O)[O-])\c1ccccc1

InChI:

InChI=1/C14H12N2O3/c17-12-9-5-4-8-11(12)15-16-13(14(18)19)10-6-2-1-3-7-10/h1-9,15,17H,(H,18,19)/p-1/b16-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4034 kcal/mol

Physical Properties
Molecular Weight: 255.253 g/mol	logS: -3.20005	SlogP: 0.9583	Reactive groups: 0

Topological Properties
Globularity: 0.0632881	Sterimol/B1: 2.65106	Sterimol/B2: 3.32101	Sterimol/B3: 3.32634
Sterimol/B4: 7.51664	Sterimol/L: 13.5162

Surface and Volume Properties
Accessible surface: 473.191	Positive charged surface: 245.247	Negative charged surface: 227.944	Volume: 238.375
Hydrophobic surface: 336.5	Hydrophilic surface: 136.691

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs00457732
AURORAFEINCHEMIE-ZINC03896215