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MMsINC code: MMs03361661

Type: Ionized
Formula: C₁₇H₁₃N₄O₄-

SMILES:

O(CC(=O)[O-])c1ccccc1\C=N/NC(=O)c1cc2[nH]cnc2cc1

InChI:

InChI=1/C17H14N4O4/c22-16(23)9-25-15-4-2-1-3-12(15)8-20-21-17(24)11-5-6-13-14(7-11)19-10-18-13/h1-8,10H,9H2,(H,18,19)(H,21,24)(H,22,23)/p-1/b20-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.454 kcal/mol

Physical Properties
Molecular Weight: 337.315 g/mol	logS: -4.26452	SlogP: 0.4555	Reactive groups: 0

Topological Properties
Globularity: 0.098835	Sterimol/B1: 2.43519	Sterimol/B2: 2.83323	Sterimol/B3: 5.62299
Sterimol/B4: 6.85427	Sterimol/L: 17.6367

Surface and Volume Properties
Accessible surface: 592.645	Positive charged surface: 334.713	Negative charged surface: 257.932	Volume: 301.625
Hydrophobic surface: 361.722	Hydrophilic surface: 230.923

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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:

MMs03361660
PUBCHEM-ZINC05729397