MMsINC Database Search


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MMsINC code: MMs01372224

Type: Ionized
Formula: C₁₃H₁₂NO₂-

SMILES:

O=C([O-])Cc1c(c2c(nc1C)cccc2)C

InChI:

InChI=1/C13H13NO2/c1-8-10-5-3-4-6-12(10)14-9(2)11(8)7-13(15)16/h3-6H,7H2,1-2H3,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9216 kcal/mol

Physical Properties
Molecular Weight: 214.244 g/mol	logS: -3.05205	SlogP: 1.14401	Reactive groups: 0

Topological Properties
Globularity: 0.065284	Sterimol/B1: 1.969	Sterimol/B2: 2.30626	Sterimol/B3: 3.94527
Sterimol/B4: 7.28887	Sterimol/L: 11.5215

Surface and Volume Properties
Accessible surface: 409.226	Positive charged surface: 216.695	Negative charged surface: 186.94	Volume: 210
Hydrophobic surface: 317.208	Hydrophilic surface: 92.018

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:

MMs01372223
ENAMINE-ZINC03324493