MMsINC Database Search


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

MMsINC code: MMs00594889

Type: Neutral
Formula: C₁₁H₁₅N₃O₂

SMILES:

O=C(NCc1nc(ccc1)CNC(=O)C)C

InChI:

InChI=1/C11H15N3O2/c1-8(15)12-6-10-4-3-5-11(14-10)7-13-9(2)16/h3-5H,6-7H2,1-2H3,(H,12,15)(H,13,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.1616 kcal/mol

Physical Properties
Molecular Weight: 221.26 g/mol	logS: -0.73956	SlogP: 0.8866	Reactive groups: 0

Topological Properties
Globularity: 0.0837679	Sterimol/B1: 2.57103	Sterimol/B2: 2.63107	Sterimol/B3: 4.08451
Sterimol/B4: 6.8659	Sterimol/L: 15.092

Surface and Volume Properties
Accessible surface: 479.309	Positive charged surface: 309.598	Negative charged surface: 169.711	Volume: 219.25
Hydrophobic surface: 346.326	Hydrophilic surface: 132.983

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.