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MMsINC code: MMs00333871

Type: Ionized
Formula: C₁₃H₁₇N₂O₄-

SMILES:

O(C(C)C)C(=O)C(NCc1cccnc1)CC(=O)[O-]

InChI:

InChI=1/C13H18N2O4/c1-9(2)19-13(18)11(6-12(16)17)15-8-10-4-3-5-14-7-10/h3-5,7,9,11,15H,6,8H2,1-2H3,(H,16,17)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.1271 kcal/mol

Physical Properties
Molecular Weight: 265.289 g/mol	logS: -1.06804	SlogP: -0.1022	Reactive groups: 0

Topological Properties
Globularity: 0.0874456	Sterimol/B1: 2.71757	Sterimol/B2: 3.43035	Sterimol/B3: 3.54641
Sterimol/B4: 6.46799	Sterimol/L: 15.5023

Surface and Volume Properties
Accessible surface: 504.775	Positive charged surface: 327.638	Negative charged surface: 177.138	Volume: 255.625
Hydrophobic surface: 332.751	Hydrophilic surface: 172.024

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00333870
ASINEX-ZINC04412559