MMsINC Database Search


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MMsINC code: MMs00441804

Type: Ionized
Formula: C₁₃H₈N₃O₃-

SMILES:

o1nc2CCc3c([nH]c4c3cccc4C(=O)[O-])-c2n1

InChI:

InChI=1/C13H9N3O3/c17-13(18)8-3-1-2-6-7-4-5-9-12(16-19-15-9)11(7)14-10(6)8/h1-3,14H,4-5H2,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.1966 kcal/mol

Physical Properties
Molecular Weight: 254.225 g/mol	logS: -3.2796	SlogP: 0.67994	Reactive groups: 0

Topological Properties
Globularity: 0.0185221	Sterimol/B1: 2.63122	Sterimol/B2: 2.73431	Sterimol/B3: 2.87584
Sterimol/B4: 6.60642	Sterimol/L: 12.7738

Surface and Volume Properties
Accessible surface: 419.485	Positive charged surface: 221.248	Negative charged surface: 192.923	Volume: 213.75
Hydrophobic surface: 235.469	Hydrophilic surface: 184.016

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:

MMs00441803
ASINEX-ZINC06658389