MMsINC Database Search


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MMsINC code: MMs00102586

Type: Ionized
Formula: C₁₇H₁₃N₂O₂-

SMILES:

O=C([O-])c1c(n(nc1C)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C17H14N2O2/c1-12-15(17(20)21)16(13-8-4-2-5-9-13)19(18-12)14-10-6-3-7-11-14/h2-11H,1H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1092 kcal/mol

Physical Properties
Molecular Weight: 277.303 g/mol	logS: -4.47721	SlogP: 2.21122	Reactive groups: 0

Topological Properties
Globularity: 0.128094	Sterimol/B1: 3.0258	Sterimol/B2: 3.38097	Sterimol/B3: 3.80892
Sterimol/B4: 8.91563	Sterimol/L: 12.6409

Surface and Volume Properties
Accessible surface: 498.298	Positive charged surface: 260.701	Negative charged surface: 237.597	Volume: 269.625
Hydrophobic surface: 414.82	Hydrophilic surface: 83.478

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00102585
ASINEX-ZINC00264411