MMsINC Database Search


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MMsINC code: MMs00319247

Type: Neutral
Formula: C₁₃H₁₄N₂O₄

SMILES:

O(C)c1cc2c(ncc(C(O)=O)c2NCCO)cc1

InChI:

InChI=1/C13H14N2O4/c1-19-8-2-3-11-9(6-8)12(14-4-5-16)10(7-15-11)13(17)18/h2-3,6-7,16H,4-5H2,1H3,(H,14,15)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.268 kcal/mol

Physical Properties
Molecular Weight: 262.265 g/mol	logS: -1.58712	SlogP: 1.3458	Reactive groups: 0

Topological Properties
Globularity: 0.0351995	Sterimol/B1: 2.42831	Sterimol/B2: 2.93156	Sterimol/B3: 3.6477
Sterimol/B4: 6.52976	Sterimol/L: 13.0351

Surface and Volume Properties
Accessible surface: 475.084	Positive charged surface: 358.575	Negative charged surface: 111.087	Volume: 238.5
Hydrophobic surface: 298.278	Hydrophilic surface: 176.806

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs00319248
ASINEX-ZINC04226229