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NCID-ZINC01724867

MMsINC code: MMs02348798

Type: Neutral
Formula: C₆H₆N₂O₃

SMILES:

OC(=O)c1ccc[n+]([O-])c1N

InChI:

InChI=1/C6H6N2O3/c7-5-4(6(9)10)2-1-3-8(5)11/h1-3H,7H2,(H,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7607 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 154.125 g/mol	logS: -0.46157	SlogP: -0.3996	Reactive groups: 0

Topological Properties
Globularity: 0.000739657	Sterimol/B1: 2.10419	Sterimol/B2: 2.10972	Sterimol/B3: 2.45164
Sterimol/B4: 5.84824	Sterimol/L: 9.80494

Surface and Volume Properties
Accessible surface: 307.385	Positive charged surface: 162.867	Negative charged surface: 144.518	Volume: 128.75
Hydrophobic surface: 133.81	Hydrophilic surface: 173.575

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

MMs02348799
NCID-ZINC01724867