MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00321469

Type: Ionized
Formula: C₁₂H₁₂NO₂-

SMILES:

O=C([O-])c1cc2c(n(C)c(C)c2C)cc1

InChI:

InChI=1/C12H13NO2/c1-7-8(2)13(3)11-5-4-9(12(14)15)6-10(7)11/h4-6H,1-3H3,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.6859 kcal/mol

Physical Properties
Molecular Weight: 202.233 g/mol	logS: -2.2725	SlogP: 1.51784	Reactive groups: 0

Topological Properties
Globularity: 0.0265909	Sterimol/B1: 2.03031	Sterimol/B2: 2.38498	Sterimol/B3: 2.4997
Sterimol/B4: 7.14718	Sterimol/L: 12.26

Surface and Volume Properties
Accessible surface: 405.289	Positive charged surface: 225.82	Negative charged surface: 174.067	Volume: 201
Hydrophobic surface: 309.175	Hydrophilic surface: 96.114

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs00321468
ASINEX-ZINC04244983