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ALFAAESAR-ZINC01716582

MMsINC code: MMs00022054

Type: Ionized
Formula: C₆H₅N₂O₂-

SMILES:

O=C([O-])c1cc(ncc1)N

InChI:

InChI=1/C6H6N2O2/c7-5-3-4(6(9)10)1-2-8-5/h1-3H,(H2,7,8)(H,9,10)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.87272 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 137.118 g/mol	logS: -0.38873	SlogP: -0.9727	Reactive groups: 0

Topological Properties
Globularity: 1.84936e-08	Sterimol/B1: 2.09726	Sterimol/B2: 2.09731	Sterimol/B3: 3.29242
Sterimol/B4: 5.31029	Sterimol/L: 9.92155

Surface and Volume Properties
Accessible surface: 293.082	Positive charged surface: 163.136	Negative charged surface: 129.946	Volume: 119.875
Hydrophobic surface: 112.278	Hydrophilic surface: 180.804

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00022053
ALFAAESAR-ZINC01716582