MMsINC Database Search


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MMsINC code: MMs00287674

Type: Ionized
Formula: C₁₂H₈N₃O₃-

SMILES:

o1c2c(ncnc2NCC(=O)[O-])c2c1cccc2

InChI:

InChI=1/C12H9N3O3/c16-9(17)5-13-12-11-10(14-6-15-12)7-3-1-2-4-8(7)18-11/h1-4,6H,5H2,(H,16,17)(H,13,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0008 kcal/mol

Physical Properties
Molecular Weight: 242.214 g/mol	logS: -3.91256	SlogP: 0.5378	Reactive groups: 0

Topological Properties
Globularity: 0.00576387	Sterimol/B1: 2.37937	Sterimol/B2: 2.37969	Sterimol/B3: 4.28551
Sterimol/B4: 5.37493	Sterimol/L: 14.6822

Surface and Volume Properties
Accessible surface: 439.215	Positive charged surface: 256.638	Negative charged surface: 177.013	Volume: 210.125
Hydrophobic surface: 253.151	Hydrophilic surface: 186.064

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:

MMs00287673
ASINEX-ZINC03174790