MMsINC Database Search


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MMsINC code: MMs00018394

Type: Neutral
Formula: C₁₀H₁₅N₃O₅

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.916 kcal/mol

Physical Properties
Molecular Weight: 257.246 g/mol	logS: -0.08936	SlogP: -1.878	Reactive groups: 0

Topological Properties
Globularity: 0.0825869	Sterimol/B1: 3.01856	Sterimol/B2: 3.26553	Sterimol/B3: 3.50647
Sterimol/B4: 6.75239	Sterimol/L: 11.8921

Surface and Volume Properties
Accessible surface: 438.615	Positive charged surface: 298.938	Negative charged surface: 139.677	Volume: 220
Hydrophobic surface: 173.569	Hydrophilic surface: 265.046

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.