MMsINC Database Search


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MMsINC code: MMs00483206

Type: Ionized
Formula: C₁₂H₁₃N₂O₄-

SMILES:

O(CC=C)C(=O)NC(Cc1cccnc1)C(=O)[O-]

InChI:

InChI=1/C12H14N2O4/c1-2-6-18-12(17)14-10(11(15)16)7-9-4-3-5-13-8-9/h2-5,8,10H,1,6-7H2,(H,14,17)(H,15,16)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.7499 kcal/mol

Physical Properties
Molecular Weight: 249.246 g/mol	logS: -1.16368	SlogP: -0.34523	Reactive groups: 0

Topological Properties
Globularity: 0.11957	Sterimol/B1: 3.08388	Sterimol/B2: 3.87733	Sterimol/B3: 5.48355
Sterimol/B4: 5.99065	Sterimol/L: 12.6745

Surface and Volume Properties
Accessible surface: 475.993	Positive charged surface: 285.075	Negative charged surface: 190.918	Volume: 232.75
Hydrophobic surface: 270.475	Hydrophilic surface: 205.518

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

MMs00483205
BACHEM-ZINC02506599