MMsINC Database Search


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

MMsINC code: MMs03510628

Type: Neutral
Formula: C₁₁H₁₁N₃O₂

SMILES:

O=[N+]([O-])c1c2c(nccc2)cc(C)c1NC

InChI:

InChI=1/C11H11N3O2/c1-7-6-9-8(4-3-5-13-9)11(14(15)16)10(7)12-2/h3-6,12H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.388 kcal/mol

Physical Properties
Molecular Weight: 217.228 g/mol	logS: -2.72058	SlogP: 2.49312	Reactive groups: 0

Topological Properties
Globularity: 0.0674377	Sterimol/B1: 2.4624	Sterimol/B2: 3.03165	Sterimol/B3: 3.1388
Sterimol/B4: 6.99508	Sterimol/L: 11.507

Surface and Volume Properties
Accessible surface: 400.556	Positive charged surface: 240.889	Negative charged surface: 154.16	Volume: 200
Hydrophobic surface: 295.1	Hydrophilic surface: 105.456

Pharmacophoric Properties
Hydrogen bond donors: 1	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.