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ACROSORGANICS-ZINC00158593

MMsINC code: MMs00005831

Type: Ionized
Formula: C₆H₄NO₂-

SMILES:

O=C([O-])c1ccncc1

InChI:

InChI=1/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.3632 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 122.103 g/mol	logS: -0.35659	SlogP: -0.5549	Reactive groups: 0

Topological Properties
Globularity: 1.69387e-08	Sterimol/B1: 2.09716	Sterimol/B2: 2.09771	Sterimol/B3: 2.44175
Sterimol/B4: 4.83871	Sterimol/L: 8.58711

Surface and Volume Properties
Accessible surface: 272.559	Positive charged surface: 149.195	Negative charged surface: 123.364	Volume: 110.25
Hydrophobic surface: 165.324	Hydrophilic surface: 107.235

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00005830
ACROSORGANICS-ZINC00158593