MMsINC Database Search


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

MMsINC code: MMs02415392

Type: Neutral
Formula: C₁₀H₁₀N₃O₂+

SMILES:

[O-][n+]1cc[n+]([O-])cc1C[n+]1ccccc1

InChI:

InChI=1/C10H10N3O2/c14-12-6-7-13(15)10(9-12)8-11-4-2-1-3-5-11/h1-7,9H,8H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1812 kcal/mol

Physical Properties
Molecular Weight: 204.209 g/mol	logS: -0.06748	SlogP: -0.4444	Reactive groups: 0

Topological Properties
Globularity: 0.14893	Sterimol/B1: 2.37701	Sterimol/B2: 3.86391	Sterimol/B3: 3.86669
Sterimol/B4: 4.61777	Sterimol/L: 12.0262

Surface and Volume Properties
Accessible surface: 389.421	Positive charged surface: 209.494	Negative charged surface: 179.926	Volume: 187.75
Hydrophobic surface: 295.364	Hydrophilic surface: 94.057

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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.