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NCID-ZINC01724867

MMsINC code: MMs02348799

Type: Ionized
Formula: C₆H₅N₂O₃-

SMILES:

O=C([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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.1758 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 153.117 g/mol	logS: -0.72202	SlogP: -1.7343	Reactive groups: 0

Topological Properties
Globularity: 1.41957e-08	Sterimol/B1: 2.09712	Sterimol/B2: 2.09721	Sterimol/B3: 3.37792
Sterimol/B4: 5.31464	Sterimol/L: 9.19274

Surface and Volume Properties
Accessible surface: 299.281	Positive charged surface: 129.571	Negative charged surface: 169.71	Volume: 126.625
Hydrophobic surface: 134.442	Hydrophilic surface: 164.839

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02348798
NCID-ZINC01724867