MMsINC Database Search


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MMsINC code: MMs02245322

Type: Neutral
Formula: C₁₃H₁₄N₂O₃

SMILES:

O=C1NC(=O)CCC1NC(=O)Cc1ccccc1

InChI:

InChI=1/C13H14N2O3/c16-11-7-6-10(13(18)15-11)14-12(17)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,14,17)(H,15,16,18)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7874 kcal/mol

Physical Properties
Molecular Weight: 246.266 g/mol	logS: -2.38489	SlogP: 0.15047	Reactive groups: 0

Topological Properties
Globularity: 0.0749954	Sterimol/B1: 3.04771	Sterimol/B2: 3.54296	Sterimol/B3: 3.74863
Sterimol/B4: 4.03205	Sterimol/L: 14.5842

Surface and Volume Properties
Accessible surface: 465.663	Positive charged surface: 278.431	Negative charged surface: 187.232	Volume: 229.75
Hydrophobic surface: 320.817	Hydrophilic surface: 144.846

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.