MMsINC Database Search


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

MMsINC code: MMs00289245

Type: Ionized
Formula: C₁₂H₁₅N₂O₃-

SMILES:

O=C(NCCc1ccncc1)CCCC(=O)[O-]

InChI:

InChI=1/C12H16N2O3/c15-11(2-1-3-12(16)17)14-9-6-10-4-7-13-8-5-10/h4-5,7-8H,1-3,6,9H2,(H,14,15)(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.8641 kcal/mol

Physical Properties
Molecular Weight: 235.263 g/mol	logS: -0.55624	SlogP: -0.33953	Reactive groups: 0

Topological Properties
Globularity: 0.0453535	Sterimol/B1: 2.4249	Sterimol/B2: 2.97656	Sterimol/B3: 3.70631
Sterimol/B4: 4.85452	Sterimol/L: 17.3267

Surface and Volume Properties
Accessible surface: 489.753	Positive charged surface: 331.612	Negative charged surface: 158.141	Volume: 229.125
Hydrophobic surface: 321.05	Hydrophilic surface: 168.703

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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:

MMs00289244
ASINEX-ZINC03635027