MMsINC Database Search


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MMsINC code: MMs02140183

Type: Neutral
Formula: C₁₂H₁₂N₂O₂

SMILES:

O(CC)c1ccccc1\C=C(/C(=O)N)\C#N

InChI:

InChI=1/C12H12N2O2/c1-2-16-11-6-4-3-5-9(11)7-10(8-13)12(14)15/h3-7H,2H2,1H3,(H2,14,15)/b10-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5652 kcal/mol

Physical Properties
Molecular Weight: 216.24 g/mol	logS: -2.90737	SlogP: 1.47758	Reactive groups: 1

Topological Properties
Globularity: 0.0914674	Sterimol/B1: 2.8857	Sterimol/B2: 3.32326	Sterimol/B3: 3.40255
Sterimol/B4: 7.20006	Sterimol/L: 12.2285

Surface and Volume Properties
Accessible surface: 441.464	Positive charged surface: 277.844	Negative charged surface: 163.62	Volume: 212.375
Hydrophobic surface: 261.295	Hydrophilic surface: 180.169

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.