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MMsINC code: MMs03215757

Type: Neutral
Formula: C₁₄H₁₃N₃O₃

SMILES:

Oc1c(cc(N=Nc2ccc(N)cc2)cc1C)C(O)=O

InChI:

InChI=1/C14H13N3O3/c1-8-6-11(7-12(13(8)18)14(19)20)17-16-10-4-2-9(15)3-5-10/h2-7,18H,15H2,1H3,(H,19,20)/b17-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7192 kcal/mol

Physical Properties
Molecular Weight: 271.276 g/mol	logS: -2.76648	SlogP: 3.39642	Reactive groups: 0

Topological Properties
Globularity: 0.00428013	Sterimol/B1: 2.10299	Sterimol/B2: 2.31914	Sterimol/B3: 2.51049
Sterimol/B4: 8.19607	Sterimol/L: 15.4453

Surface and Volume Properties
Accessible surface: 507.38	Positive charged surface: 308.716	Negative charged surface: 198.663	Volume: 249.75
Hydrophobic surface: 320.93	Hydrophilic surface: 186.45

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs03215758
PUBCHEM-ZINC05160005