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IFLAB-ZINC02456180

MMsINC code: MMs01989484

Type: Ionized
Formula: C₆H₅N₂O₂-

SMILES:

O=C([O-])c1nccc(N)c1

InChI:

InChI=1/C6H6N2O2/c7-4-1-2-8-5(3-4)6(9)10/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)=47.6936 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 137.118 g/mol	logS: -0.23039	SlogP: -0.9727	Reactive groups: 0

Topological Properties
Globularity: 1.74142e-08	Sterimol/B1: 2.09701	Sterimol/B2: 2.09765	Sterimol/B3: 3.40129
Sterimol/B4: 4.5776	Sterimol/L: 9.91704

Surface and Volume Properties
Accessible surface: 293.331	Positive charged surface: 167.672	Negative charged surface: 125.659	Volume: 120.25
Hydrophobic surface: 125.021	Hydrophilic surface: 168.31

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:

MMs01989483
IFLAB-ZINC02456180