MMsINC Database Search


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MMsINC code: MMs01513462

Type: Neutral
Formula: C₁₃H₁₄N₂O₂

SMILES:

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

InChI:

InChI=1/C13H14N2O2/c1-2-7-17-12-5-3-10(4-6-12)8-11(9-14)13(15)16/h3-6,8H,2,7H2,1H3,(H2,15,16)/b11-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4704 kcal/mol

Physical Properties
Molecular Weight: 230.267 g/mol	logS: -3.10914	SlogP: 1.86768	Reactive groups: 1

Topological Properties
Globularity: 0.0363383	Sterimol/B1: 2.54057	Sterimol/B2: 3.52794	Sterimol/B3: 3.84739
Sterimol/B4: 3.94542	Sterimol/L: 16.5134

Surface and Volume Properties
Accessible surface: 473.343	Positive charged surface: 303.575	Negative charged surface: 169.767	Volume: 229.5
Hydrophobic surface: 288.861	Hydrophilic surface: 184.482

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.