MMsINC Database Search


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MMsINC code: MMs02710850

Type: Neutral
Formula: C₁₂H₁₆N₂O₂

SMILES:

O(C)c1ccc(cc1)CC(=O)NN=C(C)C

InChI:

InChI=1/C12H16N2O2/c1-9(2)13-14-12(15)8-10-4-6-11(16-3)7-5-10/h4-7H,8H2,1-3H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1507 kcal/mol

Physical Properties
Molecular Weight: 220.272 g/mol	logS: -2.19562	SlogP: 1.74967	Reactive groups: 0

Topological Properties
Globularity: 0.0591961	Sterimol/B1: 2.84971	Sterimol/B2: 2.99167	Sterimol/B3: 4.37256
Sterimol/B4: 4.69993	Sterimol/L: 16.214

Surface and Volume Properties
Accessible surface: 477.362	Positive charged surface: 327.85	Negative charged surface: 149.512	Volume: 225
Hydrophobic surface: 406.285	Hydrophilic surface: 71.077

Pharmacophoric Properties
Hydrogen bond donors: 1	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.