MMsINC Database Search


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MMsINC code: MMs00458085

Type: Neutral
Formula: C₁₄H₁₄N₂O₂

SMILES:

O=C1NC(=CC(NC(=O)C)=C1c1ccccc1)C

InChI:

InChI=1/C14H14N2O2/c1-9-8-12(16-10(2)17)13(14(18)15-9)11-6-4-3-5-7-11/h3-8H,1-2H3,(H2,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5474 kcal/mol

Physical Properties
Molecular Weight: 242.278 g/mol	logS: -3.01947	SlogP: 1.5674	Reactive groups: 0

Topological Properties
Globularity: 0.0905601	Sterimol/B1: 3.03941	Sterimol/B2: 3.16714	Sterimol/B3: 4.13237
Sterimol/B4: 6.83859	Sterimol/L: 13.0302

Surface and Volume Properties
Accessible surface: 465.356	Positive charged surface: 269.639	Negative charged surface: 195.716	Volume: 236.875
Hydrophobic surface: 360.524	Hydrophilic surface: 104.832

Pharmacophoric Properties
Hydrogen bond donors: 2	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.