MMsINC Database Search


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MMsINC code: MMs00441575

Type: Ionized
Formula: C₁₃H₉N₂O₃-

SMILES:

O=C(Nc1c2ncccc2ccc1)\C=C/C(=O)[O-]

InChI:

InChI=1/C13H10N2O3/c16-11(6-7-12(17)18)15-10-5-1-3-9-4-2-8-14-13(9)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)=45.5888 kcal/mol

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

Topological Properties
Globularity: 0.0638009	Sterimol/B1: 2.5603	Sterimol/B2: 3.54979	Sterimol/B3: 3.70427
Sterimol/B4: 7.48941	Sterimol/L: 13.5167

Surface and Volume Properties
Accessible surface: 447	Positive charged surface: 232.304	Negative charged surface: 209.564	Volume: 220.125
Hydrophobic surface: 292.11	Hydrophilic surface: 154.89

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:

MMs00441574
ASINEX-ZINC06059349