MMsINC Database Search


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MMsINC code: MMs00586635

Type: Neutral
Formula: C₁₂H₁₄N₂O₃

SMILES:

O(C(=O)c1c(C)c([nH]c1C)C(=O)CC#N)CC

InChI:

InChI=1/C12H14N2O3/c1-4-17-12(16)10-7(2)11(14-8(10)3)9(15)5-6-13/h14H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.0228 kcal/mol

Physical Properties
Molecular Weight: 234.255 g/mol	logS: -1.72802	SlogP: 1.90462	Reactive groups: 0

Topological Properties
Globularity: 0.0646705	Sterimol/B1: 2.13536	Sterimol/B2: 3.5537	Sterimol/B3: 4.77554
Sterimol/B4: 5.59637	Sterimol/L: 15.7368

Surface and Volume Properties
Accessible surface: 476.215	Positive charged surface: 291.151	Negative charged surface: 185.064	Volume: 229.125
Hydrophobic surface: 288.019	Hydrophilic surface: 188.196

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.