MMsINC Database Search


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MMsINC code: MMs00239016

Type: Neutral
Formula: C₁₂H₁₂N₂O₃

SMILES:

o1c2cc(n(c2cc1C)CC#N)C(OCC)=O

InChI:

InChI=1/C12H12N2O3/c1-3-16-12(15)10-7-11-9(6-8(2)17-11)14(10)5-4-13/h6-7H,3,5H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.6908 kcal/mol

Physical Properties
Molecular Weight: 232.239 g/mol	logS: -2.68886	SlogP: 2.5094	Reactive groups: 0

Topological Properties
Globularity: 0.0345853	Sterimol/B1: 2.44667	Sterimol/B2: 3.93219	Sterimol/B3: 4.15821
Sterimol/B4: 5.09099	Sterimol/L: 14.7321

Surface and Volume Properties
Accessible surface: 455.405	Positive charged surface: 265.68	Negative charged surface: 189.726	Volume: 220.125
Hydrophobic surface: 302.817	Hydrophilic surface: 152.588

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.