MMsINC Database Search


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

MMsINC code: MMs02258995

Type: Ionized
Formula: C₁₂H₁₈N₃O₂+

SMILES:

O=C(N)C(NC(=O)C([NH3+])C)Cc1ccccc1

InChI:

InChI=1/C12H17N3O2/c1-8(13)12(17)15-10(11(14)16)7-9-5-3-2-4-6-9/h2-6,8,10H,7,13H2,1H3,(H2,14,16)(H,15,17)/p+1/t8-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6993 kcal/mol

Physical Properties
Molecular Weight: 236.295 g/mol	logS: -1.86522	SlogP: -1.17043	Reactive groups: 0

Topological Properties
Globularity: 0.196382	Sterimol/B1: 2.59895	Sterimol/B2: 3.20738	Sterimol/B3: 4.76401
Sterimol/B4: 6.41147	Sterimol/L: 11.6713

Surface and Volume Properties
Accessible surface: 473.359	Positive charged surface: 307.878	Negative charged surface: 165.481	Volume: 237.75
Hydrophobic surface: 273.294	Hydrophilic surface: 200.065

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs02258994
NCID-ZINC01607161