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MMsINC code: MMs03404409

Type: Ionized
Formula: C₁₄H₁₂N₃O₅-

SMILES:

O=C1NC(=O)NC(=O)C1/C(/Nc1cc(ccc1)C(=O)[O-])=C\C

InChI:

InChI=1/C14H13N3O5/c1-2-9(10-11(18)16-14(22)17-12(10)19)15-8-5-3-4-7(6-8)13(20)21/h2-6,10,15H,1H3,(H,20,21)(H2,16,17,18,19,22)/p-1/b9-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.8512 kcal/mol

Physical Properties
Molecular Weight: 302.266 g/mol	logS: -2.68365	SlogP: -0.652	Reactive groups: 0

Topological Properties
Globularity: 0.241588	Sterimol/B1: 2.19637	Sterimol/B2: 3.02101	Sterimol/B3: 4.9886
Sterimol/B4: 8.09422	Sterimol/L: 12.1366

Surface and Volume Properties
Accessible surface: 505.66	Positive charged surface: 244.058	Negative charged surface: 261.602	Volume: 261.5
Hydrophobic surface: 223.253	Hydrophilic surface: 282.407

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs03404408
PUBCHEM-ZINC05829202