MMsINC Database Search


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

MMsINC code: MMs03446461

Type: Ionized
Formula: C₁₂H₁₉N₄O₄+

SMILES:

O=C1NC(=O)CNC1CC([NH+]1CC(=O)NC(=O)C1)CC

InChI:

InChI=1/C12H18N4O4/c1-2-7(16-5-10(18)14-11(19)6-16)3-8-12(20)15-9(17)4-13-8/h7-8,13H,2-6H2,1H3,(H,14,18,19)(H,15,17,20)/p+1/t7-,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7149 kcal/mol

Physical Properties
Molecular Weight: 283.308 g/mol	logS: -1.37917	SlogP: -3.689	Reactive groups: 0

Topological Properties
Globularity: 0.206433	Sterimol/B1: 2.18874	Sterimol/B2: 3.35216	Sterimol/B3: 4.63322
Sterimol/B4: 8.52964	Sterimol/L: 12.1097

Surface and Volume Properties
Accessible surface: 470.73	Positive charged surface: 300.889	Negative charged surface: 169.841	Volume: 256.375
Hydrophobic surface: 194.844	Hydrophilic surface: 275.886

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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:

MMs03446460
PUBCHEM-ZINC05925767