MMsINC Database Search


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MMsINC code: MMs02467847

Type: Neutral
Formula: C₁₃H₁₉N₃O₅

SMILES:

O1C(CO)C(O)C(O)C1N1C=CC(=NC1=O)N1CCCC1

InChI:

InChI=1/C13H19N3O5/c17-7-8-10(18)11(19)12(21-8)16-6-3-9(14-13(16)20)15-4-1-2-5-15/h3,6,8,10-12,17-19H,1-2,4-5,7H2/t8-,10+,11+,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4842 kcal/mol

Physical Properties
Molecular Weight: 297.311 g/mol	logS: -0.41281	SlogP: -1.131	Reactive groups: 0

Topological Properties
Globularity: 0.0550151	Sterimol/B1: 2.84202	Sterimol/B2: 3.97036	Sterimol/B3: 4.05507
Sterimol/B4: 5.46397	Sterimol/L: 14.2875

Surface and Volume Properties
Accessible surface: 506.811	Positive charged surface: 372.531	Negative charged surface: 134.279	Volume: 264
Hydrophobic surface: 295.701	Hydrophilic surface: 211.11

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.