MMsINC Database Search


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MMsINC code: MMs01742916

Type: Neutral
Formula: C₁₃H₁₆N₂O₂

SMILES:

O=C(NC(=C(C)C)C(=O)NC)c1ccccc1

InChI:

InChI=1/C13H16N2O2/c1-9(2)11(13(17)14-3)15-12(16)10-7-5-4-6-8-10/h4-8H,1-3H3,(H,14,17)(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3688 kcal/mol

Physical Properties
Molecular Weight: 232.283 g/mol	logS: -2.29926	SlogP: 1.4563	Reactive groups: 0

Topological Properties
Globularity: 0.0858452	Sterimol/B1: 2.21578	Sterimol/B2: 3.16613	Sterimol/B3: 3.30724
Sterimol/B4: 8.4234	Sterimol/L: 13.216

Surface and Volume Properties
Accessible surface: 465.322	Positive charged surface: 305.591	Negative charged surface: 159.731	Volume: 233.625
Hydrophobic surface: 403.946	Hydrophilic surface: 61.376

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.