MMsINC Database Search


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MMsINC code: MMs01348463

Type: Neutral
Formula: C₉H₁₂N₂O₃

SMILES:

O(C(=O)c1n(ccc1)C)CC(=O)NC

InChI:

InChI=1/C9H12N2O3/c1-10-8(12)6-14-9(13)7-4-3-5-11(7)2/h3-5H,6H2,1-2H3,(H,10,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.2682 kcal/mol

Physical Properties
Molecular Weight: 196.206 g/mol	logS: -0.42933	SlogP: 0.2871	Reactive groups: 0

Topological Properties
Globularity: 0.0165484	Sterimol/B1: 2.37868	Sterimol/B2: 2.50436	Sterimol/B3: 3.58338
Sterimol/B4: 4.75233	Sterimol/L: 14.389

Surface and Volume Properties
Accessible surface: 413.379	Positive charged surface: 298.271	Negative charged surface: 115.109	Volume: 187.25
Hydrophobic surface: 294.794	Hydrophilic surface: 118.585

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.