MMsINC Database Search


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MMsINC code: MMs02520112

Type: Ionized
Formula: C₁₇H₁₃N₂O₂-

SMILES:

O=C([O-])c1c(nn(c1C)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C17H14N2O2/c1-12-15(17(20)21)16(13-8-4-2-5-9-13)18-19(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)=72.5017 kcal/mol

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

Topological Properties
Globularity: 0.040522	Sterimol/B1: 2.27038	Sterimol/B2: 2.9308	Sterimol/B3: 3.56423
Sterimol/B4: 7.71061	Sterimol/L: 14.7123

Surface and Volume Properties
Accessible surface: 504.366	Positive charged surface: 241.641	Negative charged surface: 262.725	Volume: 268.625
Hydrophobic surface: 412.065	Hydrophilic surface: 92.301

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:

MMs02520111
NIH-ZINC00035805