MMsINC Database Search


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

MMsINC code: MMs00294592

Type: Neutral
Formula: C₁₁H₉N₃O₃

SMILES:

o1c(ccc1[N+](=O)[O-])\C=N\Nc1ccccc1

InChI:

InChI=1/C11H9N3O3/c15-14(16)11-7-6-10(17-11)8-12-13-9-4-2-1-3-5-9/h1-8,13H/b12-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1705 kcal/mol

Physical Properties
Molecular Weight: 231.211 g/mol	logS: -3.85997	SlogP: 2.6338	Reactive groups: 0

Topological Properties
Globularity: 1.44752e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09854	Sterimol/B3: 3.8448
Sterimol/B4: 5.14928	Sterimol/L: 14.861

Surface and Volume Properties
Accessible surface: 454.13	Positive charged surface: 220.377	Negative charged surface: 233.753	Volume: 208.375
Hydrophobic surface: 300.847	Hydrophilic surface: 153.283

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.