MMsINC Database Search


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MMsINC code: MMs02680509

Type: Neutral
Formula: C₁₂H₁₄N₂O₃

SMILES:

O(C)c1cc(ccc1OC)CC(C(=O)N)C#N

InChI:

InChI=1/C12H14N2O3/c1-16-10-4-3-8(6-11(10)17-2)5-9(7-13)12(14)15/h3-4,6,9H,5H2,1-2H3,(H2,14,15)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2146 kcal/mol

Physical Properties
Molecular Weight: 234.255 g/mol	logS: -1.93308	SlogP: 0.871354	Reactive groups: 0

Topological Properties
Globularity: 0.0809846	Sterimol/B1: 2.41014	Sterimol/B2: 3.03762	Sterimol/B3: 3.63136
Sterimol/B4: 7.16999	Sterimol/L: 14.1299

Surface and Volume Properties
Accessible surface: 456.531	Positive charged surface: 322.609	Negative charged surface: 133.922	Volume: 226.375
Hydrophobic surface: 287.035	Hydrophilic surface: 169.496

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.