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PUBCHEM-ZINC05426107

MMsINC code: MMs03266835

Type: Ionized
Formula: C₆H₆N₂O₂

SMILES:

O=C([O-])c1cc[n+](N)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.9105 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 138.126 g/mol	logS: -0.31213	SlogP: -1.9486	Reactive groups: 0

Topological Properties
Globularity: 0.00490964	Sterimol/B1: 2.13722	Sterimol/B2: 2.16072	Sterimol/B3: 2.43713
Sterimol/B4: 4.83207	Sterimol/L: 9.95874

Surface and Volume Properties
Accessible surface: 296.316	Positive charged surface: 175.059	Negative charged surface: 121.257	Volume: 123.25
Hydrophobic surface: 106.993	Hydrophilic surface: 189.323

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 1
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:

MMs03266834
PUBCHEM-ZINC05426107