MMsINC Database Search


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MMsINC code: MMs01173213

Type: Neutral
Formula: C₁₂H₁₆N₂O₂

SMILES:

Oc1ccc(cc1)C(=O)N\N=C\C(C)(C)C

InChI:

InChI=1/C12H16N2O2/c1-12(2,3)8-13-14-11(16)9-4-6-10(15)7-5-9/h4-8,15H,1-3H3,(H,14,16)/b13-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6385 kcal/mol

Physical Properties
Molecular Weight: 220.272 g/mol	logS: -2.02097	SlogP: 2.1539	Reactive groups: 0

Topological Properties
Globularity: 0.0425374	Sterimol/B1: 2.48605	Sterimol/B2: 3.58323	Sterimol/B3: 3.66333
Sterimol/B4: 5.29587	Sterimol/L: 15.0836

Surface and Volume Properties
Accessible surface: 473.303	Positive charged surface: 296.895	Negative charged surface: 176.408	Volume: 224
Hydrophobic surface: 303.06	Hydrophilic surface: 170.243

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.