MMsINC Database Search


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MMsINC code: MMs01013073

Type: Ionized
Formula: C₁₃H₈N₃O₂-

SMILES:

O=C([O-])c1ccc(-n2c3ncccc3nc2)cc1

InChI:

InChI=1/C13H9N3O2/c17-13(18)9-3-5-10(6-4-9)16-8-15-11-2-1-7-14-12(11)16/h1-8H,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3351 kcal/mol

Physical Properties
Molecular Weight: 238.226 g/mol	logS: -3.73122	SlogP: 0.784	Reactive groups: 0

Topological Properties
Globularity: 1.06614e-07	Sterimol/B1: 2.09705	Sterimol/B2: 2.09908	Sterimol/B3: 3.35487
Sterimol/B4: 5.465	Sterimol/L: 14.3553

Surface and Volume Properties
Accessible surface: 432.969	Positive charged surface: 224.379	Negative charged surface: 208.59	Volume: 216.375
Hydrophobic surface: 309.472	Hydrophilic surface: 123.497

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01013072
CHEMDIV-ZINC06750291