MMsINC Database Search


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MMsINC code: MMs00007640

Type: Neutral
Formula: C₁₂H₁₂N₂O₂

SMILES:

O(C)c1cc(ncc1)-c1nccc(OC)c1

InChI:

InChI=1/C12H12N2O2/c1-15-9-3-5-13-11(7-9)12-8-10(16-2)4-6-14-12/h3-8H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8804 kcal/mol

Physical Properties
Molecular Weight: 216.24 g/mol	logS: -1.33334	SlogP: 2.1608	Reactive groups: 0

Topological Properties
Globularity: 0.00788134	Sterimol/B1: 2.37429	Sterimol/B2: 2.37615	Sterimol/B3: 3.82926
Sterimol/B4: 5.16779	Sterimol/L: 15.1966

Surface and Volume Properties
Accessible surface: 443.502	Positive charged surface: 350.098	Negative charged surface: 93.4033	Volume: 212.75
Hydrophobic surface: 393.93	Hydrophilic surface: 49.572

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.