MMsINC Database Search


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MMsINC code: MMs00400561

Type: Neutral
Formula: C₁₃H₁₄N₂O₃

SMILES:

Oc1c2c(ncc1NC(OCC)=O)c(ccc2)C

InChI:

InChI=1/C13H14N2O3/c1-3-18-13(17)15-10-7-14-11-8(2)5-4-6-9(11)12(10)16/h4-7H,3H2,1-2H3,(H,14,16)(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1214 kcal/mol

Physical Properties
Molecular Weight: 246.266 g/mol	logS: -2.37806	SlogP: 2.81722	Reactive groups: 0

Topological Properties
Globularity: 0.0185798	Sterimol/B1: 2.71565	Sterimol/B2: 2.74508	Sterimol/B3: 4.31053
Sterimol/B4: 4.48728	Sterimol/L: 15.6479

Surface and Volume Properties
Accessible surface: 482.299	Positive charged surface: 332.132	Negative charged surface: 144.203	Volume: 231.25
Hydrophobic surface: 348.029	Hydrophilic surface: 134.27

Pharmacophoric Properties
Hydrogen bond donors: 2	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.