MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03217122

Type: Neutral
Formula: C₆H₆N₂O₃

SMILES:

Oc1cccc(N)c1[N+](=O)[O-]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1035 kcal/mol

Physical Properties
Molecular Weight: 154.125 g/mol	logS: -1.53404	SlogP: 0.8826	Reactive groups: 0

Topological Properties
Globularity: 0.0533965	Sterimol/B1: 2.77747	Sterimol/B2: 2.94906	Sterimol/B3: 3.07198
Sterimol/B4: 5.34468	Sterimol/L: 8.4203

Surface and Volume Properties
Accessible surface: 312.148	Positive charged surface: 150.145	Negative charged surface: 162.003	Volume: 126.75
Hydrophobic surface: 136.59	Hydrophilic surface: 175.558

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.