MMsINC Database Search


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MMsINC code: MMs00124272

Type: Neutral
Formula: C₁₃H₁₄N₂O₃

SMILES:

OC=1c2c(NC(=O)C=1NC(=O)C(C)C)cccc2

InChI:

InChI=1/C13H14N2O3/c1-7(2)12(17)15-10-11(16)8-5-3-4-6-9(8)14-13(10)18/h3-7H,1-2H3,(H,15,17)(H2,14,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5377 kcal/mol

Physical Properties
Molecular Weight: 246.266 g/mol	logS: -2.53829	SlogP: 1.6375	Reactive groups: 0

Topological Properties
Globularity: 0.0588	Sterimol/B1: 2.44129	Sterimol/B2: 3.81674	Sterimol/B3: 4.28555
Sterimol/B4: 4.75853	Sterimol/L: 14.5549

Surface and Volume Properties
Accessible surface: 456.238	Positive charged surface: 283.291	Negative charged surface: 172.947	Volume: 229.625
Hydrophobic surface: 293.073	Hydrophilic surface: 163.165

Pharmacophoric Properties
Hydrogen bond donors: 3	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.