MMsINC Database Search


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MMsINC code: MMs01924798

Type: Neutral
Formula: C₁₁H₁₄N₂O₂

SMILES:

O=C(NC(C)C)\C(=N\O)\c1ccccc1

InChI:

InChI=1/C11H14N2O2/c1-8(2)12-11(14)10(13-15)9-6-4-3-5-7-9/h3-8,15H,1-2H3,(H,12,14)/b13-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8396 kcal/mol

Physical Properties
Molecular Weight: 206.245 g/mol	logS: -2.332	SlogP: 1.3895	Reactive groups: 0

Topological Properties
Globularity: 0.057622	Sterimol/B1: 2.45753	Sterimol/B2: 2.64205	Sterimol/B3: 4.37679
Sterimol/B4: 6.96201	Sterimol/L: 12.8849

Surface and Volume Properties
Accessible surface: 435.531	Positive charged surface: 260.198	Negative charged surface: 175.333	Volume: 206.875
Hydrophobic surface: 289.309	Hydrophilic surface: 146.222

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.