MMsINC Database Search


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MMsINC code: MMs02425880

Type: Neutral
Formula: C₁₀H₁₅N₃O₅

SMILES:

O1C(CO)C(O)C(O)C1N1C=CC(=N)N(C)C1=O

InChI:

InChI=1/C10H15N3O5/c1-12-6(11)2-3-13(10(12)17)9-8(16)7(15)5(4-14)18-9/h2-3,5,7-9,11,14-16H,4H2,1H3/b11-6-/t5-,7+,8+,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3038 kcal/mol

Physical Properties
Molecular Weight: 257.246 g/mol	logS: 0.03358	SlogP: -1.71623	Reactive groups: 0

Topological Properties
Globularity: 0.0725661	Sterimol/B1: 3.13107	Sterimol/B2: 3.28823	Sterimol/B3: 3.68929
Sterimol/B4: 6.12111	Sterimol/L: 12.2053

Surface and Volume Properties
Accessible surface: 438.722	Positive charged surface: 309.907	Negative charged surface: 128.815	Volume: 221.5
Hydrophobic surface: 214.43	Hydrophilic surface: 224.292

Pharmacophoric Properties
Hydrogen bond donors: 4	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.