MMsINC Database Search


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

MMsINC code: MMs02828707

Type: Neutral
Formula: C₁₂H₁₄N₃O₂+

SMILES:

O(C)c1cc(-n2cc[n+](C)c2\C=N\O)ccc1

InChI:

InChI=1/C12H13N3O2/c1-14-6-7-15(12(14)9-13-16)10-4-3-5-11(8-10)17-2/h3-9H,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7218 kcal/mol

Physical Properties
Molecular Weight: 232.263 g/mol	logS: -1.28012	SlogP: 1.4777	Reactive groups: 0

Topological Properties
Globularity: 0.0598332	Sterimol/B1: 2.60959	Sterimol/B2: 3.51302	Sterimol/B3: 3.92203
Sterimol/B4: 5.65153	Sterimol/L: 13.8232

Surface and Volume Properties
Accessible surface: 459.367	Positive charged surface: 363.664	Negative charged surface: 95.7031	Volume: 228.25
Hydrophobic surface: 298.146	Hydrophilic surface: 161.221

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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.