MMsINC Database Search


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MMsINC code: MMs02794730

Type: Ionized
Formula: C₁₇H₁₂N₃O₂-

SMILES:

O=C([O-])c1cc(Nc2ncnc(c2)-c2ccccc2)ccc1

InChI:

InChI=1/C17H13N3O2/c21-17(22)13-7-4-8-14(9-13)20-16-10-15(18-11-19-16)12-5-2-1-3-6-12/h1-11H,(H,21,22)(H,18,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3258 kcal/mol

Physical Properties
Molecular Weight: 290.302 g/mol	logS: -4.84435	SlogP: 2.2507	Reactive groups: 0

Topological Properties
Globularity: 0.0169225	Sterimol/B1: 2.22203	Sterimol/B2: 3.72845	Sterimol/B3: 3.99107
Sterimol/B4: 5.17307	Sterimol/L: 17.1097

Surface and Volume Properties
Accessible surface: 534.376	Positive charged surface: 280.071	Negative charged surface: 248.652	Volume: 276.625
Hydrophobic surface: 372.952	Hydrophilic surface: 161.424

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:

MMs02794729
PUBCHEM-ZINC01286872