MMsINC Database Search


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MMsINC code: MMs00123285

Type: Tautomer
Formula: C₁₄H₁₂N₂O₂

SMILES:

O=[N+]([O-])c1cc(ccc1)\C=N/c1ccccc1C

InChI:

InChI=1/C14H12N2O2/c1-11-5-2-3-8-14(11)15-10-12-6-4-7-13(9-12)16(17)18/h2-10H,1H3/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.476 kcal/mol

Physical Properties
Molecular Weight: 240.262 g/mol	logS: -4.26032	SlogP: 3.65382	Reactive groups: 0

Topological Properties
Globularity: 0.156377	Sterimol/B1: 2.43264	Sterimol/B2: 2.79247	Sterimol/B3: 4.91277
Sterimol/B4: 5.84346	Sterimol/L: 12.6364

Surface and Volume Properties
Accessible surface: 445.297	Positive charged surface: 230.691	Negative charged surface: 214.606	Volume: 229.125
Hydrophobic surface: 334.377	Hydrophilic surface: 110.92

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

MMs00123284
ASINEX-ZINC00354554