MMsINC Database Search


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MMsINC code: MMs00093528

Type: Ionized
Formula: C₁₅H₁₂N₃O₂-

SMILES:

O=C([O-])c1cc2nc([nH]c2cc1)Cc1ccc(N)cc1

InChI:

InChI=1/C15H13N3O2/c16-11-4-1-9(2-5-11)7-14-17-12-6-3-10(15(19)20)8-13(12)18-14/h1-6,8H,7,16H2,(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)=49.4846 kcal/mol

Physical Properties
Molecular Weight: 266.28 g/mol	logS: -3.39006	SlogP: 1.09937	Reactive groups: 0

Topological Properties
Globularity: 0.0926875	Sterimol/B1: 2.8148	Sterimol/B2: 3.73193	Sterimol/B3: 4.23362
Sterimol/B4: 4.79918	Sterimol/L: 15.9066

Surface and Volume Properties
Accessible surface: 495.634	Positive charged surface: 277.324	Negative charged surface: 218.31	Volume: 249.125
Hydrophobic surface: 303.273	Hydrophilic surface: 192.361

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs00093527
ASINEX-ZINC00215280