MMsINC Database Search


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MMsINC code: MMs00137535

Type: Ionized
Formula: C₁₄H₁₃N₂O₃-

SMILES:

O(C)c1nc(nc(C)c1CC(=O)[O-])-c1ccccc1

InChI:

InChI=1/C14H14N2O3/c1-9-11(8-12(17)18)14(19-2)16-13(15-9)10-6-4-3-5-7-10/h3-7H,8H2,1-2H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4877 kcal/mol

Physical Properties
Molecular Weight: 257.269 g/mol	logS: -3.93975	SlogP: 0.75299	Reactive groups: 0

Topological Properties
Globularity: 0.0365743	Sterimol/B1: 2.26247	Sterimol/B2: 2.44001	Sterimol/B3: 3.91873
Sterimol/B4: 8.40218	Sterimol/L: 14.3806

Surface and Volume Properties
Accessible surface: 480.674	Positive charged surface: 284.889	Negative charged surface: 190.392	Volume: 244.25
Hydrophobic surface: 374.33	Hydrophilic surface: 106.344

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs00137534
ASINEX-ZINC00504089