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MMsINC code: MMs02395444

Type: Neutral
Formula: C₁₃H₁₁N₃O₂

SMILES:

OC(=O)c1ccc(N=Nc2ccc(N)cc2)cc1

InChI:

InChI=1/C13H11N3O2/c14-10-3-7-12(8-4-10)16-15-11-5-1-9(2-6-11)13(17)18/h1-8H,14H2,(H,17,18)/b16-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4192 kcal/mol

Physical Properties
Molecular Weight: 241.25 g/mol	logS: -2.96796	SlogP: 3.3824	Reactive groups: 0

Topological Properties
Globularity: 2.65178e-07	Sterimol/B1: 2.09822	Sterimol/B2: 2.10156	Sterimol/B3: 2.63119
Sterimol/B4: 5.29976	Sterimol/L: 16.5841

Surface and Volume Properties
Accessible surface: 468.848	Positive charged surface: 266.122	Negative charged surface: 202.726	Volume: 225
Hydrophobic surface: 312.215	Hydrophilic surface: 156.633

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs02395445
NCID-ZINC04707411