MMsINC Database Search


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MMsINC code: MMs00446444

Type: Neutral
Formula: C₁₄H₁₆N₂O₃

SMILES:

O=C1NC(C(C(OC)=O)=C(N1)C)c1ccccc1C

InChI:

InChI=1/C14H16N2O3/c1-8-6-4-5-7-10(8)12-11(13(17)19-3)9(2)15-14(18)16-12/h4-7,12H,1-3H3,(H2,15,16,18)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.9714 kcal/mol

Physical Properties
Molecular Weight: 260.293 g/mol	logS: -2.99148	SlogP: 1.89142	Reactive groups: 0

Topological Properties
Globularity: 0.226449	Sterimol/B1: 2.2808	Sterimol/B2: 3.58149	Sterimol/B3: 4.86077
Sterimol/B4: 7.65892	Sterimol/L: 11.6329

Surface and Volume Properties
Accessible surface: 458.532	Positive charged surface: 284.35	Negative charged surface: 174.183	Volume: 248.75
Hydrophobic surface: 342.473	Hydrophilic surface: 116.059

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

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.