MMsINC Database Search


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MMsINC code: MMs00083248

Type: Neutral
Formula: C₁₂H₁₂N₂O₃

SMILES:

O(C)c1ccc(OC)cc1\C=C(/C(=O)N)\C#N

InChI:

InChI=1/C12H12N2O3/c1-16-10-3-4-11(17-2)8(6-10)5-9(7-13)12(14)15/h3-6H,1-2H3,(H2,14,15)/b9-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9006 kcal/mol

Physical Properties
Molecular Weight: 232.239 g/mol	logS: -2.63054	SlogP: 1.09608	Reactive groups: 1

Topological Properties
Globularity: 0.0843713	Sterimol/B1: 2.55292	Sterimol/B2: 2.82159	Sterimol/B3: 3.17447
Sterimol/B4: 8.97974	Sterimol/L: 12.3527

Surface and Volume Properties
Accessible surface: 448.705	Positive charged surface: 319.029	Negative charged surface: 129.676	Volume: 218.875
Hydrophobic surface: 276.857	Hydrophilic surface: 171.848

Pharmacophoric Properties
Hydrogen bond donors: 1	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.