MMsINC Database Search


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MMsINC code: MMs00065938

Type: Ionized
Formula: C₁₃H₉N₂O₃-

SMILES:

O=C(Nc1cccnc1)c1ccccc1C(=O)[O-]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.3277 kcal/mol

Physical Properties
Molecular Weight: 241.226 g/mol	logS: -2.32658	SlogP: 0.6974	Reactive groups: 0

Topological Properties
Globularity: 0.0109391	Sterimol/B1: 2.2174	Sterimol/B2: 2.60178	Sterimol/B3: 3.13291
Sterimol/B4: 6.2549	Sterimol/L: 14.4894

Surface and Volume Properties
Accessible surface: 435.706	Positive charged surface: 238.618	Negative charged surface: 197.088	Volume: 217.125
Hydrophobic surface: 318.635	Hydrophilic surface: 117.071

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:

MMs00065937
ASINEX-ZINC00053775