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MMsINC code: MMs02486599

Type: Neutral
Formula: C₁₂H₂₀N₄O₅

SMILES:

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

InChI:

InChI=1/C12H20N4O5/c1-15(2)8-10(19)9(18)6(5-17)21-11(8)16-4-3-7(13)14-12(16)20/h3-4,6,8-11,17-19H,5H2,1-2H3,(H2,13,14,20)/t6-,8+,9+,10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.444 kcal/mol

Physical Properties
Molecular Weight: 300.315 g/mol	logS: 0.0297	SlogP: -2.3379	Reactive groups: 0

Topological Properties
Globularity: 0.165392	Sterimol/B1: 2.65691	Sterimol/B2: 3.23933	Sterimol/B3: 4.93572
Sterimol/B4: 7.30227	Sterimol/L: 12.7249

Surface and Volume Properties
Accessible surface: 477.281	Positive charged surface: 373.686	Negative charged surface: 103.595	Volume: 259
Hydrophobic surface: 241.523	Hydrophilic surface: 235.758

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.