MMsINC Database Search


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MMsINC code: MMs01330570

Type: Ionized
Formula: C₁₂H₁₈N₃O₄+

SMILES:

O(C)c1ccc([N+](=O)[O-])cc1NC(=O)C([NH+](C)C)C

InChI:

InChI=1/C12H17N3O4/c1-8(14(2)3)12(16)13-10-7-9(15(17)18)5-6-11(10)19-4/h5-8H,1-4H3,(H,13,16)/p+1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8092 kcal/mol

Physical Properties
Molecular Weight: 268.293 g/mol	logS: -2.62829	SlogP: 0.0749	Reactive groups: 0

Topological Properties
Globularity: 0.055414	Sterimol/B1: 2.45719	Sterimol/B2: 4.13323	Sterimol/B3: 4.32735
Sterimol/B4: 7.41286	Sterimol/L: 13.6983

Surface and Volume Properties
Accessible surface: 500.416	Positive charged surface: 346.418	Negative charged surface: 153.998	Volume: 254.5
Hydrophobic surface: 325.762	Hydrophilic surface: 174.654

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

Parent related molecule:

MMs01330569
ENAMINE-ZINC03250860