MMsINC Database Search


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

MMsINC code: MMs01614467

Type: Neutral
Formula: C₁₂H₁₇N₃O₂

SMILES:

O=C(N1CCN(CC1)CC)c1cc[n+]([O-])cc1

InChI:

InChI=1/C12H17N3O2/c1-2-13-7-9-14(10-8-13)12(16)11-3-5-15(17)6-4-11/h3-6H,2,7-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2068 kcal/mol

Physical Properties
Molecular Weight: 235.287 g/mol	logS: -0.87411	SlogP: 0.0977	Reactive groups: 0

Topological Properties
Globularity: 0.0791918	Sterimol/B1: 3.17552	Sterimol/B2: 3.26683	Sterimol/B3: 3.43925
Sterimol/B4: 4.76575	Sterimol/L: 14.9916

Surface and Volume Properties
Accessible surface: 449.454	Positive charged surface: 293.833	Negative charged surface: 155.622	Volume: 229.125
Hydrophobic surface: 349.865	Hydrophilic surface: 99.589

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

MMs01614468
ENAMINE-ZINC05446239