MMsINC Database Search


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

MMsINC code: MMs01110873

Type: Neutral
Formula: C₉H₁₁N₃O₃

SMILES:

O=C(Nc1ccc([N+](=O)[O-])cc1)CNC

InChI:

InChI=1/C9H11N3O3/c1-10-6-9(13)11-7-2-4-8(5-3-7)12(14)15/h2-5,10H,6H2,1H3,(H,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1263 kcal/mol

Physical Properties
Molecular Weight: 209.205 g/mol	logS: -2.14414	SlogP: 0.7527	Reactive groups: 0

Topological Properties
Globularity: 0.0239128	Sterimol/B1: 2.32102	Sterimol/B2: 2.8938	Sterimol/B3: 3.34758
Sterimol/B4: 4.30859	Sterimol/L: 14.8405

Surface and Volume Properties
Accessible surface: 417.407	Positive charged surface: 251.802	Negative charged surface: 165.605	Volume: 187.5
Hydrophobic surface: 263.925	Hydrophilic surface: 153.482

Pharmacophoric Properties
Hydrogen bond donors: 2	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.