MMsINC Database Search


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MMsINC code: MMs02540655

Type: Neutral
Formula: C₁₆H₁₂N₂O₃

SMILES:

O1c2cc(\N=C\c3c4c([nH]c3O)cccc4)ccc2OC1

InChI:

InChI=1/C16H12N2O3/c19-16-12(11-3-1-2-4-13(11)18-16)8-17-10-5-6-14-15(7-10)21-9-20-14/h1-8,18-19H,9H2/b17-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0994 kcal/mol

Physical Properties
Molecular Weight: 280.283 g/mol	logS: -3.50393	SlogP: 3.3528	Reactive groups: 0

Topological Properties
Globularity: 0.0296698	Sterimol/B1: 2.52291	Sterimol/B2: 2.73641	Sterimol/B3: 3.68964
Sterimol/B4: 6.64163	Sterimol/L: 16.8373

Surface and Volume Properties
Accessible surface: 507.688	Positive charged surface: 299.692	Negative charged surface: 202.152	Volume: 256.5
Hydrophobic surface: 369.06	Hydrophilic surface: 138.628

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

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Ions/Tautomers related molecules: no related molecules available.