MMsINC Database Search


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MMsINC code: MMs00291872

Type: Neutral
Formula: C₁₃H₁₃NO₂

SMILES:

OC(=O)c1c2c(nc(CC)c1C)cccc2

InChI:

InChI=1/C13H13NO2/c1-3-10-8(2)12(13(15)16)9-6-4-5-7-11(9)14-10/h4-7H,3H2,1-2H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.678 kcal/mol

Physical Properties
Molecular Weight: 215.252 g/mol	logS: -2.61845	SlogP: 2.80379	Reactive groups: 0

Topological Properties
Globularity: 0.0754724	Sterimol/B1: 2.03426	Sterimol/B2: 3.34867	Sterimol/B3: 3.7636
Sterimol/B4: 6.81338	Sterimol/L: 11.9722

Surface and Volume Properties
Accessible surface: 426.539	Positive charged surface: 241.956	Negative charged surface: 178.383	Volume: 211.5
Hydrophobic surface: 308.948	Hydrophilic surface: 117.591

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs00291873
ASINEX-ZINC03885156