MMsINC Database Search


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MMsINC code: MMs00571809

Type: Neutral
Formula: C₁₁H₁₄N₂O₃

SMILES:

O1C(C)(C(O)(N(C)C1=O)C)c1cccnc1

InChI:

InChI=1/C11H14N2O3/c1-10(8-5-4-6-12-7-8)11(2,15)13(3)9(14)16-10/h4-7,15H,1-3H3/t10-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6422 kcal/mol

Physical Properties
Molecular Weight: 222.244 g/mol	logS: -0.90038	SlogP: 1.3988	Reactive groups: 0

Topological Properties
Globularity: 0.242731	Sterimol/B1: 2.24561	Sterimol/B2: 2.27409	Sterimol/B3: 5.04901
Sterimol/B4: 5.71461	Sterimol/L: 11.6453

Surface and Volume Properties
Accessible surface: 407.861	Positive charged surface: 278.022	Negative charged surface: 129.839	Volume: 207.5
Hydrophobic surface: 277.981	Hydrophilic surface: 129.88

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.