MMsINC Database Search


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

MMsINC code: MMs02948332

Type: Neutral
Formula: C₁₁H₁₁N₃O₃

SMILES:

o1nc(nc1C(C)C)-c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C11H11N3O3/c1-7(2)11-12-10(13-17-11)8-4-3-5-9(6-8)14(15)16/h3-7H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6962 kcal/mol

Physical Properties
Molecular Weight: 233.227 g/mol	logS: -4.53797	SlogP: 2.7682	Reactive groups: 0

Topological Properties
Globularity: 0.0507692	Sterimol/B1: 2.37442	Sterimol/B2: 4.36873	Sterimol/B3: 4.51836
Sterimol/B4: 4.87481	Sterimol/L: 14.5569

Surface and Volume Properties
Accessible surface: 445.29	Positive charged surface: 218.97	Negative charged surface: 226.32	Volume: 208.5
Hydrophobic surface: 278.246	Hydrophilic surface: 167.044

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.