MMsINC Database Search


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MMsINC code: MMs00483506

Type: Neutral
Formula: C₁₂H₁₉N₃O₄

SMILES:

O(C(C)(C)C)C(=O)NC(Cc1nc[nH]c1)C(OC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.6589 kcal/mol

Physical Properties
Molecular Weight: 269.301 g/mol	logS: -1.81624	SlogP: 1.01847	Reactive groups: 0

Topological Properties
Globularity: 0.119686	Sterimol/B1: 3.25807	Sterimol/B2: 3.64249	Sterimol/B3: 4.54588
Sterimol/B4: 7.60392	Sterimol/L: 12.123

Surface and Volume Properties
Accessible surface: 525.518	Positive charged surface: 396.955	Negative charged surface: 128.563	Volume: 255.25
Hydrophobic surface: 348.628	Hydrophilic surface: 176.89

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: no related molecules available.