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PUBCHEM-ZINC05426107

MMsINC code: MMs03266834

Type: Neutral
Formula: C₆H₇N₂O₂+

SMILES:

OC(=O)c1cc[n+](N)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5521 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 139.134 g/mol	logS: -0.05168	SlogP: -0.6139	Reactive groups: 0

Topological Properties
Globularity: 1.70654e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09844	Sterimol/B3: 2.47153
Sterimol/B4: 4.91399	Sterimol/L: 10.6419

Surface and Volume Properties
Accessible surface: 303.223	Positive charged surface: 210.067	Negative charged surface: 93.1559	Volume: 126.375
Hydrophobic surface: 104.972	Hydrophilic surface: 198.251

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	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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Ions/Tautomers related molecules

MMs03266835
PUBCHEM-ZINC05426107