MMsINC Database Search


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MMsINC code: MMs02543894

Type: Ionized
Formula: C₁₆H₁₁N₂O₂-

SMILES:

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

InChI:

InChI=1/C16H12N2O2/c19-15(20)10-9-13-16(12-6-2-1-3-7-12)17-14-8-4-5-11-18(13)14/h1-11H,(H,19,20)/p-1/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4657 kcal/mol

Physical Properties
Molecular Weight: 263.276 g/mol	logS: -3.89949	SlogP: 1.8107	Reactive groups: 0

Topological Properties
Globularity: 0.0610108	Sterimol/B1: 2.89106	Sterimol/B2: 3.52115	Sterimol/B3: 3.5234
Sterimol/B4: 7.51561	Sterimol/L: 13.6854

Surface and Volume Properties
Accessible surface: 487.338	Positive charged surface: 235.254	Negative charged surface: 252.084	Volume: 250.75
Hydrophobic surface: 373.437	Hydrophilic surface: 113.901

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:

MMs02543893
OAKWOOD-ZINC02510929