MMsINC Database Search


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MMsINC code: MMs00013193

Type: Neutral
Formula: C₁₁H₁₇N₃O₄

SMILES:

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

InChI:

InChI=1/C11H17N3O4/c1-11(2,3)18-10(17)14-8(9(15)16)4-7-5-12-6-13-7/h5-6,8H,4H2,1-3H3,(H,12,13)(H,14,17)(H,15,16)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.1802 kcal/mol

Physical Properties
Molecular Weight: 255.274 g/mol	logS: -1.40391	SlogP: 0.93007	Reactive groups: 0

Topological Properties
Globularity: 0.122198	Sterimol/B1: 3.14849	Sterimol/B2: 3.69298	Sterimol/B3: 4.92918
Sterimol/B4: 5.84685	Sterimol/L: 11.9076

Surface and Volume Properties
Accessible surface: 490.944	Positive charged surface: 344.7	Negative charged surface: 146.244	Volume: 237.5
Hydrophobic surface: 257.455	Hydrophilic surface: 233.489

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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.