MMsINC Database Search


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

MMsINC code: MMs03030358

Type: Neutral
Formula: C₁₂H₁₇N₃O₂

SMILES:

O=C(N(Cc1ccccc1)C(=O)N)NCCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.4426 kcal/mol

Physical Properties
Molecular Weight: 235.287 g/mol	logS: -2.12974	SlogP: 1.9533	Reactive groups: 0

Topological Properties
Globularity: 0.0713855	Sterimol/B1: 3.10677	Sterimol/B2: 3.28999	Sterimol/B3: 4.55932
Sterimol/B4: 5.65369	Sterimol/L: 13.3101

Surface and Volume Properties
Accessible surface: 460.585	Positive charged surface: 296.924	Negative charged surface: 163.661	Volume: 232.5
Hydrophobic surface: 305.385	Hydrophilic surface: 155.2

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.