MMsINC Database Search


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

MMsINC code: MMs02086707

Type: Neutral
Formula: C₁₂H₁₇N₃O₃

SMILES:

OC(=O)C(NCCN)CC(=O)Nc1ccccc1

InChI:

InChI=1/C12H17N3O3/c13-6-7-14-10(12(17)18)8-11(16)15-9-4-2-1-3-5-9/h1-5,10,14H,6-8,13H2,(H,15,16)(H,17,18)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.317 kcal/mol

Physical Properties
Molecular Weight: 251.286 g/mol	logS: -0.92303	SlogP: 0.0167	Reactive groups: 0

Topological Properties
Globularity: 0.0392157	Sterimol/B1: 2.64899	Sterimol/B2: 3.00644	Sterimol/B3: 3.75722
Sterimol/B4: 6.80472	Sterimol/L: 13.817

Surface and Volume Properties
Accessible surface: 494.54	Positive charged surface: 338.042	Negative charged surface: 156.498	Volume: 240.5
Hydrophobic surface: 294.501	Hydrophilic surface: 200.039

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.