MMsINC Database Search


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MMsINC code: MMs03853101

Type: Ionized
Formula: C₁₆H₁₀NO₂-

SMILES:

O=C([O-])c1ccc(cc1)-c1cc2c(nc1)cccc2

InChI:

InChI=1/C16H11NO2/c18-16(19)12-7-5-11(6-8-12)14-9-13-3-1-2-4-15(13)17-10-14/h1-10H,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1367 kcal/mol

Physical Properties
Molecular Weight: 248.261 g/mol	logS: -4.62965	SlogP: 2.2653	Reactive groups: 0

Topological Properties
Globularity: 0.0283754	Sterimol/B1: 2.28645	Sterimol/B2: 2.68748	Sterimol/B3: 3.21558
Sterimol/B4: 5.1566	Sterimol/L: 15.8588

Surface and Volume Properties
Accessible surface: 466.627	Positive charged surface: 227.358	Negative charged surface: 228.787	Volume: 237.625
Hydrophobic surface: 352.708	Hydrophilic surface: 113.919

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:

MMs03853100
PUBCHEM-ZINC06757479