MMsINC Database Search


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

MMsINC code: MMs02347442

Type: Neutral
Formula: C₉H₅N₃O₂

SMILES:

O=[N+]([O-])c1c2c([nH]cc2C#N)ccc1

InChI:

InChI=1/C9H5N3O2/c10-4-6-5-11-7-2-1-3-8(9(6)7)12(13)14/h1-3,5,11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0709 kcal/mol

Physical Properties
Molecular Weight: 187.158 g/mol	logS: -2.81594	SlogP: 1.94778	Reactive groups: 0

Topological Properties
Globularity: 2.16351e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09857	Sterimol/B3: 3.86397
Sterimol/B4: 5.72224	Sterimol/L: 10.2992

Surface and Volume Properties
Accessible surface: 346.06	Positive charged surface: 151.692	Negative charged surface: 188.557	Volume: 159.25
Hydrophobic surface: 166.819	Hydrophilic surface: 179.241

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.