MMsINC Database Search


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MMsINC code: MMs00339492

Type: Neutral
Formula: C₁₃H₁₆N₂O₂

SMILES:

O=C1N(NC(=O)C1(CC)CC)c1ccccc1

InChI:

InChI=1/C13H16N2O2/c1-3-13(4-2)11(16)14-15(12(13)17)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5553 kcal/mol

Physical Properties
Molecular Weight: 232.283 g/mol	logS: -3.23021	SlogP: 1.8708	Reactive groups: 0

Topological Properties
Globularity: 0.218835	Sterimol/B1: 2.38915	Sterimol/B2: 3.83225	Sterimol/B3: 4.10207
Sterimol/B4: 7.36624	Sterimol/L: 12.1774

Surface and Volume Properties
Accessible surface: 436.537	Positive charged surface: 249.104	Negative charged surface: 187.433	Volume: 228.75
Hydrophobic surface: 330.216	Hydrophilic surface: 106.321

Pharmacophoric Properties
Hydrogen bond donors: 1	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.