MMsINC Database Search


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MMsINC code: MMs01117234

Type: Neutral
Formula: C₁₂H₁₄N₂O₂

SMILES:

Oc1ccc(cc1)/C(=N\NC(=O)C1CC1)/C

InChI:

InChI=1/C12H14N2O2/c1-8(9-4-6-11(15)7-5-9)13-14-12(16)10-2-3-10/h4-7,10,15H,2-3H2,1H3,(H,14,16)/b13-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3763 kcal/mol

Physical Properties
Molecular Weight: 218.256 g/mol	logS: -2.02332	SlogP: 1.6424	Reactive groups: 0

Topological Properties
Globularity: 0.0239153	Sterimol/B1: 1.969	Sterimol/B2: 2.49766	Sterimol/B3: 3.30715
Sterimol/B4: 6.41744	Sterimol/L: 15.2951

Surface and Volume Properties
Accessible surface: 458.277	Positive charged surface: 273.709	Negative charged surface: 184.568	Volume: 216.875
Hydrophobic surface: 308.191	Hydrophilic surface: 150.086

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: no related molecules available.