MMsINC Database Search


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

MMsINC code: MMs00035509

Type: Neutral
Formula: C₁₂H₁₅N₃O₂

SMILES:

O=C(N1CC(NCC1)C(=O)N)c1ccccc1

InChI:

InChI=1/C12H15N3O2/c13-11(16)10-8-15(7-6-14-10)12(17)9-4-2-1-3-5-9/h1-5,10,14H,6-8H2,(H2,13,16)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0208 kcal/mol

Physical Properties
Molecular Weight: 233.271 g/mol	logS: -1.61936	SlogP: -0.4141	Reactive groups: 0

Topological Properties
Globularity: 0.143642	Sterimol/B1: 3.1916	Sterimol/B2: 3.38652	Sterimol/B3: 4.9401
Sterimol/B4: 5.24999	Sterimol/L: 11.8251

Surface and Volume Properties
Accessible surface: 436.581	Positive charged surface: 286.612	Negative charged surface: 149.969	Volume: 223.5
Hydrophobic surface: 284.391	Hydrophilic surface: 152.19

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.