MMsINC Database Search


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

MMsINC code: MMs02344224

Type: Neutral
Formula: C₈H₈N₂O₅

SMILES:

Oc1c([N+](=O)[O-])cc(cc1[N+](=O)[O-])CC

InChI:

InChI=1/C8H8N2O5/c1-2-5-3-6(9(12)13)8(11)7(4-5)10(14)15/h3-4,11H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4845 kcal/mol

Physical Properties
Molecular Weight: 212.161 g/mol	logS: -3.59253	SlogP: 1.77097	Reactive groups: 0

Topological Properties
Globularity: 0.0670599	Sterimol/B1: 2.0564	Sterimol/B2: 3.38407	Sterimol/B3: 5.34774
Sterimol/B4: 5.34799	Sterimol/L: 10.7121

Surface and Volume Properties
Accessible surface: 378.362	Positive charged surface: 167.184	Negative charged surface: 211.178	Volume: 171
Hydrophobic surface: 166.352	Hydrophilic surface: 212.01

Pharmacophoric Properties
Hydrogen bond donors: 1	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.