MMsINC Database Search


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MMsINC code: MMs01230063

Type: Tautomer
Formula: C₁₃H₁₉N₄O₃+

SMILES:

O=C1N(C)C(=O)N(c2[nH+]cn(c12)CC(=O)C(C)(C)C)C

InChI:

InChI=1/C13H18N4O3/c1-13(2,3)8(18)6-17-7-14-10-9(17)11(19)16(5)12(20)15(10)4/h7H,6H2,1-5H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.9995 kcal/mol

Physical Properties
Molecular Weight: 279.32 g/mol	logS: -1.60796	SlogP: 0.8256	Reactive groups: 1

Topological Properties
Globularity: 0.0836033	Sterimol/B1: 2.463	Sterimol/B2: 4.18389	Sterimol/B3: 4.73294
Sterimol/B4: 5.49057	Sterimol/L: 13.755

Surface and Volume Properties
Accessible surface: 497.607	Positive charged surface: 396.966	Negative charged surface: 100.64	Volume: 266.5
Hydrophobic surface: 311.921	Hydrophilic surface: 185.686

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 3
Chiral centers: 0

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:

MMs01230062
ENAMINE-ZINC00407418