MMsINC Database Search


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MMsINC code: MMs02500836

Type: Neutral
Formula: C₁₁H₁₄N₂O₃

SMILES:

O(C(=O)c1cccnc1\C=N/O)C(C)(C)C

InChI:

InChI=1/C11H14N2O3/c1-11(2,3)16-10(14)8-5-4-6-12-9(8)7-13-15/h4-7,15H,1-3H3/b13-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6304 kcal/mol

Physical Properties
Molecular Weight: 222.244 g/mol	logS: -1.46435	SlogP: 1.845	Reactive groups: 0

Topological Properties
Globularity: 0.0761965	Sterimol/B1: 2.43934	Sterimol/B2: 3.44662	Sterimol/B3: 4.77542
Sterimol/B4: 5.94002	Sterimol/L: 12.6496

Surface and Volume Properties
Accessible surface: 435.928	Positive charged surface: 302.714	Negative charged surface: 133.214	Volume: 213.25
Hydrophobic surface: 266.498	Hydrophilic surface: 169.43

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.