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PUBCHEM-ZINC06092718

MMsINC code: MMs03538873

Type: Ionized
Formula: C₇H₅N₂O₂-

SMILES:

O=C([O-])c1ccc(N=N)cc1

InChI:

InChI=1/C7H6N2O2/c8-9-6-3-1-5(2-4-6)7(10)11/h1-4,8H,(H,10,11)/p-1/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.2421 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 149.129 g/mol	logS: -1.78966	SlogP: 0.71257	Reactive groups: 0

Topological Properties
Globularity: 0.0141779	Sterimol/B1: 2.3181	Sterimol/B2: 2.46259	Sterimol/B3: 2.56654
Sterimol/B4: 4.8723	Sterimol/L: 11.1114

Surface and Volume Properties
Accessible surface: 315.16	Positive charged surface: 134.239	Negative charged surface: 180.921	Volume: 132.5
Hydrophobic surface: 167.412	Hydrophilic surface: 147.748

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs03538872
PUBCHEM-ZINC06092718