MMsINC Database Search


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MMsINC code: MMs03524888

Type: Neutral
Formula: C₁₂H₁₇N₃O₅

SMILES:

O1C(CO)C(NC(=O)C)CC1N1C=C(C)C(=O)NC1=O

InChI:

InChI=1/C12H17N3O5/c1-6-4-15(12(19)14-11(6)18)10-3-8(13-7(2)17)9(5-16)20-10/h4,8-10,16H,3,5H2,1-2H3,(H,13,17)(H,14,18,19)/t8-,9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.0956 kcal/mol

Physical Properties
Molecular Weight: 283.284 g/mol	logS: -0.67538	SlogP: -0.946	Reactive groups: 0

Topological Properties
Globularity: 0.231521	Sterimol/B1: 2.46696	Sterimol/B2: 4.23251	Sterimol/B3: 5.25587
Sterimol/B4: 5.72467	Sterimol/L: 13.1448

Surface and Volume Properties
Accessible surface: 498.269	Positive charged surface: 325.422	Negative charged surface: 172.847	Volume: 252
Hydrophobic surface: 289.425	Hydrophilic surface: 208.844

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.