MMsINC Database Search


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

MMsINC code: MMs01675088

Type: Tautomer
Formula: C₁₂H₁₃N₃O₃

SMILES:

O=C(Nc1ccccc1)/C(/[N+](=O)[O-])=C/1\NCCC\1

InChI:

InChI=1/C12H13N3O3/c16-12(14-9-5-2-1-3-6-9)11(15(17)18)10-7-4-8-13-10/h1-3,5-6,13H,4,7-8H2,(H,14,16)/b11-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7062 kcal/mol

Physical Properties
Molecular Weight: 247.254 g/mol	logS: -2.98407	SlogP: 1.4968	Reactive groups: 1

Topological Properties
Globularity: 0.0214047	Sterimol/B1: 2.65664	Sterimol/B2: 2.77236	Sterimol/B3: 3.30177
Sterimol/B4: 5.82778	Sterimol/L: 14.3304

Surface and Volume Properties
Accessible surface: 449.439	Positive charged surface: 268.358	Negative charged surface: 181.081	Volume: 222.625
Hydrophobic surface: 320.726	Hydrophilic surface: 128.713

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:

Parent related molecule:

MMs01675087
ENAMINE-ZINC06565759