MMsINC Database Search


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MMsINC code: MMs02110231

Type: Ionized
Formula: C₁₅H₁₀N₃O₂-

SMILES:

O=C([O-])c1ccc(Nc2nc3c(nc2)cccc3)cc1

InChI:

InChI=1/C15H11N3O2/c19-15(20)10-5-7-11(8-6-10)17-14-9-16-12-3-1-2-4-13(12)18-14/h1-9H,(H,17,18)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.117 kcal/mol

Physical Properties
Molecular Weight: 264.264 g/mol	logS: -2.84551	SlogP: 1.7369	Reactive groups: 0

Topological Properties
Globularity: 0.0152477	Sterimol/B1: 2.56899	Sterimol/B2: 2.60006	Sterimol/B3: 3.5622
Sterimol/B4: 5.63666	Sterimol/L: 16.0296

Surface and Volume Properties
Accessible surface: 484.329	Positive charged surface: 255.845	Negative charged surface: 228.484	Volume: 244.75
Hydrophobic surface: 335.027	Hydrophilic surface: 149.302

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:

MMs02110230
KEYORGANICS-ZINC02508407