MMsINC Database Search


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

MMsINC code: MMs02239944

Type: Ionized
Formula: C₁₅H₁₉N₄O₄+

SMILES:

O(C(=O)C1[NH2+]C(c2[nH]cnc2C1)c1c([O-])c([nH+]cc1CO)C)C

InChI:

InChI=1/C15H18N4O4/c1-7-14(21)11(8(5-20)4-16-7)13-12-9(17-6-18-12)3-10(19-13)15(22)23-2/h4,6,10,13,19-21H,3,5H2,1-2H3,(H,17,18)/p+1/t10-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.01785 kcal/mol

Physical Properties
Molecular Weight: 319.341 g/mol	logS: -1.07137	SlogP: -0.71931	Reactive groups: 0

Topological Properties
Globularity: 0.160501	Sterimol/B1: 2.21688	Sterimol/B2: 3.10107	Sterimol/B3: 5.04032
Sterimol/B4: 8.88447	Sterimol/L: 14.4879

Surface and Volume Properties
Accessible surface: 532.866	Positive charged surface: 428.79	Negative charged surface: 104.076	Volume: 289.875
Hydrophobic surface: 352.583	Hydrophilic surface: 180.283

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 1	Basic groups: 2
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:

MMs02239943
NCID-ZINC01582999