MMsINC Database Search


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MMsINC code: MMs01128997

Type: Ionized
Formula: C₁₃H₁₃N₂O₂-

SMILES:

O=C([O-])c1c(n(nc1C)-c1ccc(cc1)C)C

InChI:

InChI=1/C13H14N2O2/c1-8-4-6-11(7-5-8)15-10(3)12(13(16)17)9(2)14-15/h4-7H,1-3H3,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9068 kcal/mol

Physical Properties
Molecular Weight: 229.259 g/mol	logS: -2.86934	SlogP: 1.16106	Reactive groups: 0

Topological Properties
Globularity: 0.0261536	Sterimol/B1: 2.49462	Sterimol/B2: 2.7228	Sterimol/B3: 4.34392
Sterimol/B4: 4.63851	Sterimol/L: 14.0113

Surface and Volume Properties
Accessible surface: 452.153	Positive charged surface: 243.951	Negative charged surface: 208.202	Volume: 226.25
Hydrophobic surface: 354.126	Hydrophilic surface: 98.027

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:

MMs01128996
COMGENEX-ZINC04038291