MMsINC Database Search


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MMsINC code: MMs03842910

Type: Ionized
Formula: C₁₆H₁₃N₂O₂-

SMILES:

O=C([O-])c1ccc(cc1)CCc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C16H14N2O2/c19-16(20)12-8-5-11(6-9-12)7-10-15-17-13-3-1-2-4-14(13)18-15/h1-6,8-9H,7,10H2,(H,17,18)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0307 kcal/mol

Physical Properties
Molecular Weight: 265.292 g/mol	logS: -3.73065	SlogP: 1.71154	Reactive groups: 0

Topological Properties
Globularity: 0.0184584	Sterimol/B1: 2.77599	Sterimol/B2: 2.91315	Sterimol/B3: 3.2633
Sterimol/B4: 4.68831	Sterimol/L: 17.2758

Surface and Volume Properties
Accessible surface: 514.837	Positive charged surface: 273.796	Negative charged surface: 241.041	Volume: 255
Hydrophobic surface: 381.544	Hydrophilic surface: 133.293

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:

MMs03842909
PUBCHEM-ZINC06694750