MMsINC Database Search


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MMsINC code: MMs02144290

Type: Ionized
Formula: C₁₆H₉N₄O₂-

SMILES:

O1c2c(cc(cc2)-c2nnn[n-]2)C(=O)C=C1c1ccccc1

InChI:

InChI=1/C16H9N4O2/c21-13-9-15(10-4-2-1-3-5-10)22-14-7-6-11(8-12(13)14)16-17-19-20-18-16/h1-9H/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6159 kcal/mol

Physical Properties
Molecular Weight: 289.274 g/mol	logS: -5.20912	SlogP: 2.112	Reactive groups: 1

Topological Properties
Globularity: 0.0179976	Sterimol/B1: 2.70426	Sterimol/B2: 2.77042	Sterimol/B3: 3.52862
Sterimol/B4: 5.27535	Sterimol/L: 17.2693

Surface and Volume Properties
Accessible surface: 507.926	Positive charged surface: 216.312	Negative charged surface: 291.614	Volume: 258.375
Hydrophobic surface: 341.682	Hydrophilic surface: 166.244

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 4	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:

MMs02144289
MAYBRIDGE-ZINC00161709