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MMsINC code: MMs00445774

Type: Ionized
Formula: C₁₃H₁₃N₂O₃-

SMILES:

O=C1NC(C(C(=O)[O-])=C(N1C)C)c1ccccc1

InChI:

InChI=1/C13H14N2O3/c1-8-10(12(16)17)11(14-13(18)15(8)2)9-6-4-3-5-7-9/h3-7,11H,1-2H3,(H,14,18)(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)=-3.0616 kcal/mol

Physical Properties
Molecular Weight: 245.258 g/mol	logS: -2.25969	SlogP: 0.5021	Reactive groups: 0

Topological Properties
Globularity: 0.168452	Sterimol/B1: 3.00752	Sterimol/B2: 3.30371	Sterimol/B3: 4.33894
Sterimol/B4: 6.00863	Sterimol/L: 12.3959

Surface and Volume Properties
Accessible surface: 442.028	Positive charged surface: 253.4	Negative charged surface: 188.629	Volume: 231.125
Hydrophobic surface: 309.605	Hydrophilic surface: 132.423

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

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Parent related molecule:

MMs00445773
AURORAFEINCHEMIE-ZINC00087170