MMsINC Database Search


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MMsINC code: MMs01870616

Type: Ionized
Formula: C₁₃H₉N₂O₃-

SMILES:

O=C(Nc1c2c(nccc2)ccc1)\C=C\C(=O)[O-]

InChI:

InChI=1/C13H10N2O3/c16-12(6-7-13(17)18)15-11-5-1-4-10-9(11)3-2-8-14-10/h1-8H,(H,15,16)(H,17,18)/p-1/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.2731 kcal/mol

Physical Properties
Molecular Weight: 241.226 g/mol	logS: -2.93762	SlogP: 0.4794	Reactive groups: 0

Topological Properties
Globularity: 1.04403e-07	Sterimol/B1: 2.0971	Sterimol/B2: 2.09928	Sterimol/B3: 2.56473
Sterimol/B4: 7.52224	Sterimol/L: 14.9853

Surface and Volume Properties
Accessible surface: 444.451	Positive charged surface: 219.943	Negative charged surface: 219.914	Volume: 221.5
Hydrophobic surface: 271.559	Hydrophilic surface: 172.892

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01870615
IBS-ZINC03158374