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ASINEX-ZINC00103516

MMsINC code: MMs00075513

Type: Ionized
Formula: C₆H₆N₃O₂-

SMILES:

O=C([O-])c1cccnc1NN

InChI:

InChI=1/C6H7N3O2/c7-9-5-4(6(10)11)2-1-3-8-5/h1-3H,7H2,(H,8,9)(H,10,11)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.1689 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 152.133 g/mol	logS: -0.36866	SlogP: -1.2693	Reactive groups: 0

Topological Properties
Globularity: 0.0145133	Sterimol/B1: 2.09943	Sterimol/B2: 2.20107	Sterimol/B3: 3.49928
Sterimol/B4: 5.82343	Sterimol/L: 9.5804

Surface and Volume Properties
Accessible surface: 309.919	Positive charged surface: 176.361	Negative charged surface: 133.558	Volume: 130.375
Hydrophobic surface: 126.977	Hydrophilic surface: 182.942

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs00075512
ASINEX-ZINC00103516