MMsINC Database Search


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MMsINC code: MMs03290776

Type: Ionized
Formula: C₁₃H₁₃N₂O₂-

SMILES:

O=C([O-])c1n(C(C)c2ccccc2)c(nc1)C

InChI:

InChI=1/C13H14N2O2/c1-9(11-6-4-3-5-7-11)15-10(2)14-8-12(15)13(16)17/h3-9H,1-2H3,(H,16,17)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.3435 kcal/mol

Physical Properties
Molecular Weight: 229.259 g/mol	logS: -2.35328	SlogP: 1.25982	Reactive groups: 0

Topological Properties
Globularity: 0.303979	Sterimol/B1: 2.14459	Sterimol/B2: 2.2895	Sterimol/B3: 5.75917
Sterimol/B4: 6.37348	Sterimol/L: 11.9299

Surface and Volume Properties
Accessible surface: 424.826	Positive charged surface: 239.244	Negative charged surface: 185.582	Volume: 224.875
Hydrophobic surface: 309.829	Hydrophilic surface: 114.997

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs03290775
PUBCHEM-ZINC05504237