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MMsINC code: MMs03467815

Type: Neutral
Formula: C₁₇H₁₃N₃O₄

SMILES:

Oc1[nH]c2c(cc(cc2)C(O)=O)c1N=NC(=O)c1ccc(cc1)C

InChI:

InChI=1/C17H13N3O4/c1-9-2-4-10(5-3-9)15(21)20-19-14-12-8-11(17(23)24)6-7-13(12)18-16(14)22/h2-8,18,22H,1H3,(H,23,24)/b20-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1182 kcal/mol

Physical Properties
Molecular Weight: 323.308 g/mol	logS: -4.29156	SlogP: 3.80422	Reactive groups: 0

Topological Properties
Globularity: 0.00265876	Sterimol/B1: 2.13346	Sterimol/B2: 2.50996	Sterimol/B3: 4.47935
Sterimol/B4: 4.97991	Sterimol/L: 18.5068

Surface and Volume Properties
Accessible surface: 566.115	Positive charged surface: 296.303	Negative charged surface: 263.945	Volume: 289
Hydrophobic surface: 362.508	Hydrophilic surface: 203.607

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	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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Ions/Tautomers related molecules

MMs03467816
PUBCHEM-ZINC05968193