MMsINC Database Search


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MMsINC code: MMs00168836

Type: Neutral
Formula: C₁₃H₁₄N₂O₃

SMILES:

O(C)c1ccc(cc1)-c1nc(C)c(n1O)C(=O)C

InChI:

InChI=1/C13H14N2O3/c1-8-12(9(2)16)15(17)13(14-8)10-4-6-11(18-3)7-5-10/h4-7,17H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8815 kcal/mol

Physical Properties
Molecular Weight: 246.266 g/mol	logS: -3.11818	SlogP: 2.30702	Reactive groups: 0

Topological Properties
Globularity: 0.0176135	Sterimol/B1: 2.43547	Sterimol/B2: 2.52997	Sterimol/B3: 2.65443
Sterimol/B4: 6.58315	Sterimol/L: 14.9288

Surface and Volume Properties
Accessible surface: 470.736	Positive charged surface: 306.141	Negative charged surface: 164.595	Volume: 234.375
Hydrophobic surface: 378.508	Hydrophilic surface: 92.228

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.