MMsINC Database Search


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MMsINC code: MMs02547317

Type: Ionized
Formula: C₁₇H₁₃N₂O₂-

SMILES:

O=C([O-])\C=C\c1n2c(nc1-c1ccccc1)C(=CC=C2)C

InChI:

InChI=1/C17H14N2O2/c1-12-6-5-11-19-14(9-10-15(20)21)16(18-17(12)19)13-7-3-2-4-8-13/h2-11H,1H3,(H,20,21)/p-1/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4305 kcal/mol

Physical Properties
Molecular Weight: 277.303 g/mol	logS: -3.91644	SlogP: 2.2008	Reactive groups: 0

Topological Properties
Globularity: 0.0575557	Sterimol/B1: 2.50082	Sterimol/B2: 3.11076	Sterimol/B3: 3.27678
Sterimol/B4: 8.87251	Sterimol/L: 13.4884

Surface and Volume Properties
Accessible surface: 513.597	Positive charged surface: 262.535	Negative charged surface: 251.062	Volume: 269.75
Hydrophobic surface: 404.796	Hydrophilic surface: 108.801

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:

MMs02547316
OAKWOOD-ZINC02599596