MMsINC Database Search


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MMsINC code: MMs00483606

Type: Neutral
Formula: C₁₂H₁₉N₃O₄

SMILES:

O(C(C)(C)C)C(=O)NC(Cc1ncn(c1)C)C(O)=O

InChI:

InChI=1/C12H19N3O4/c1-12(2,3)19-11(18)14-9(10(16)17)5-8-6-15(4)7-13-8/h6-7,9H,5H2,1-4H3,(H,14,18)(H,16,17)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.05 kcal/mol

Physical Properties
Molecular Weight: 269.301 g/mol	logS: -1.29792	SlogP: 1.29967	Reactive groups: 0

Topological Properties
Globularity: 0.110128	Sterimol/B1: 3.582	Sterimol/B2: 3.61439	Sterimol/B3: 5.25242
Sterimol/B4: 6.28464	Sterimol/L: 13.477

Surface and Volume Properties
Accessible surface: 525.342	Positive charged surface: 386.749	Negative charged surface: 138.593	Volume: 256.625
Hydrophobic surface: 327.298	Hydrophilic surface: 198.044

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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

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Ions/Tautomers related molecules

MMs00483607
BACHEM-ZINC02555017