MMsINC Database Search


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MMsINC code: MMs01958340

Type: Ionized
Formula: C₁₃H₁₃N₂O₃-

SMILES:

O=C(NCCC(=O)[O-])Cc1c2c([nH]c1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.8082 kcal/mol

Physical Properties
Molecular Weight: 245.258 g/mol	logS: -2.02059	SlogP: -0.03343	Reactive groups: 0

Topological Properties
Globularity: 0.0489348	Sterimol/B1: 2.56177	Sterimol/B2: 2.9766	Sterimol/B3: 3.80541
Sterimol/B4: 6.8758	Sterimol/L: 15.8004

Surface and Volume Properties
Accessible surface: 481.548	Positive charged surface: 274.014	Negative charged surface: 203.714	Volume: 231.625
Hydrophobic surface: 293.378	Hydrophilic surface: 188.17

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs01958339
IBS-ZINC06624307