MMsINC Database Search


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MMsINC code: MMs00669293

Type: Neutral
Formula: C₁₁H₁₂N₂O₂

SMILES:

On1[n+]([O-])c(-c2ccccc2)c(C)c1C

InChI:

InChI=1/C11H12N2O2/c1-8-9(2)12(14)13(15)11(8)10-6-4-3-5-7-10/h3-7,14H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5428 kcal/mol

Physical Properties
Molecular Weight: 204.229 g/mol	logS: -2.63771	SlogP: 1.64264	Reactive groups: 0

Topological Properties
Globularity: 0.0665074	Sterimol/B1: 2.08558	Sterimol/B2: 2.55976	Sterimol/B3: 3.26772
Sterimol/B4: 6.65481	Sterimol/L: 12.4987

Surface and Volume Properties
Accessible surface: 406.624	Positive charged surface: 220.407	Negative charged surface: 186.216	Volume: 197.875
Hydrophobic surface: 311.969	Hydrophilic surface: 94.655

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.