MMsINC Database Search


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MMsINC code: MMs00351029

Type: Ionized
Formula: C₁₆H₁₁N₂O₂-

SMILES:

O=C([O-])c1ccc(cc1)\C=C\c1[nH]c2c(n1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5765 kcal/mol

Physical Properties
Molecular Weight: 263.276 g/mol	logS: -4.11353	SlogP: 2.0968	Reactive groups: 0

Topological Properties
Globularity: 0.0107588	Sterimol/B1: 2.37191	Sterimol/B2: 2.76507	Sterimol/B3: 3.35117
Sterimol/B4: 4.40124	Sterimol/L: 17.5689

Surface and Volume Properties
Accessible surface: 504.526	Positive charged surface: 248.81	Negative charged surface: 255.716	Volume: 250.5
Hydrophobic surface: 372.305	Hydrophilic surface: 132.221

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

MMs00351028
ASINEX-ZINC04541105