MMsINC Database Search


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MMsINC code: MMs00627798

Type: Neutral
Formula: C₁₃H₁₄N₂O₃

SMILES:

O(C)c1c2N(CC(=O)N)C(=CC(=O)c2ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9322 kcal/mol

Physical Properties
Molecular Weight: 246.266 g/mol	logS: -2.67371	SlogP: 1.087	Reactive groups: 1

Topological Properties
Globularity: 0.0941329	Sterimol/B1: 2.46441	Sterimol/B2: 3.98452	Sterimol/B3: 5.20029
Sterimol/B4: 5.93536	Sterimol/L: 10.8331

Surface and Volume Properties
Accessible surface: 430.344	Positive charged surface: 279.093	Negative charged surface: 151.252	Volume: 228.625
Hydrophobic surface: 295.687	Hydrophilic surface: 134.657

Pharmacophoric Properties
Hydrogen bond donors: 1	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.