MMsINC Database Search


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MMsINC code: MMs00110236

Type: Neutral
Formula: C₁₂H₁₆N₂O₃

SMILES:

O(C)c1cc(ccc1)C(=O)NNC(=O)C(C)C

InChI:

InChI=1/C12H16N2O3/c1-8(2)11(15)13-14-12(16)9-5-4-6-10(7-9)17-3/h4-8H,1-3H3,(H,13,15)(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.348 kcal/mol

Physical Properties
Molecular Weight: 236.271 g/mol	logS: -2.27678	SlogP: 1.1122	Reactive groups: 0

Topological Properties
Globularity: 0.0176732	Sterimol/B1: 2.42949	Sterimol/B2: 2.45724	Sterimol/B3: 3.56432
Sterimol/B4: 5.50603	Sterimol/L: 16.7217

Surface and Volume Properties
Accessible surface: 477.189	Positive charged surface: 309.178	Negative charged surface: 168.011	Volume: 229.375
Hydrophobic surface: 336.971	Hydrophilic surface: 140.218

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.