MMsINC Database Search


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

MMsINC code: MMs03188470

Type: Neutral
Formula: C₉H₁₁N₃O₃

SMILES:

O=C(Nc1cc([N+](=O)[O-])c(NC)cc1)C

InChI:

InChI=1/C9H11N3O3/c1-6(13)11-7-3-4-8(10-2)9(5-7)12(14)15/h3-5,10H,1-2H3,(H,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7442 kcal/mol

Physical Properties
Molecular Weight: 209.205 g/mol	logS: -2.18102	SlogP: 1.5949	Reactive groups: 0

Topological Properties
Globularity: 0.02482	Sterimol/B1: 2.43152	Sterimol/B2: 2.61948	Sterimol/B3: 3.28224
Sterimol/B4: 5.55795	Sterimol/L: 13.0031

Surface and Volume Properties
Accessible surface: 408.948	Positive charged surface: 242.045	Negative charged surface: 166.903	Volume: 186.75
Hydrophobic surface: 265.807	Hydrophilic surface: 143.141

Pharmacophoric Properties
Hydrogen bond donors: 2	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.