MMsINC Database Search


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MMsINC code: MMs03234363

Type: Neutral
Formula: C₁₂H₁₆N₂O₂

SMILES:

O(C)c1cc(ccc1)C(=O)N\N=C(/CC)\C

InChI:

InChI=1/C12H16N2O2/c1-4-9(2)13-14-12(15)10-6-5-7-11(8-10)16-3/h5-8H,4H2,1-3H3,(H,14,15)/b13-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3038 kcal/mol

Physical Properties
Molecular Weight: 220.272 g/mol	logS: -2.33592	SlogP: 2.2109	Reactive groups: 0

Topological Properties
Globularity: 0.0210576	Sterimol/B1: 2.3345	Sterimol/B2: 3.42773	Sterimol/B3: 3.61648
Sterimol/B4: 4.71309	Sterimol/L: 16.4434

Surface and Volume Properties
Accessible surface: 471.934	Positive charged surface: 309.917	Negative charged surface: 162.017	Volume: 223.875
Hydrophobic surface: 376.84	Hydrophilic surface: 95.094

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.