MMsINC Database Search


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MMsINC code: MMs03664226

Type: Neutral
Formula: C₈H₁₄N₄O₅

SMILES:

O1C(CO)C(O)C(O)C(NC(=O)C)C1N=[N+]=[N-]

InChI:

InChI=1/C8H14N4O5/c1-3(14)10-5-7(16)6(15)4(2-13)17-8(5)11-12-9/h4-8,13,15-16H,2H2,1H3,(H,10,14)/t4-,5-,6+,7+,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0518 kcal/mol

Physical Properties
Molecular Weight: 246.223 g/mol	logS: 0.49882	SlogP: -1.7596	Reactive groups: 1

Topological Properties
Globularity: 0.116759	Sterimol/B1: 3.2441	Sterimol/B2: 3.59817	Sterimol/B3: 3.68854
Sterimol/B4: 5.67554	Sterimol/L: 12.8348

Surface and Volume Properties
Accessible surface: 428.94	Positive charged surface: 266.238	Negative charged surface: 162.701	Volume: 206.25
Hydrophobic surface: 180.748	Hydrophilic surface: 248.192

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.