MMsINC Database Search


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MMsINC code: MMs02400565

Type: Neutral
Formula: C₁₀H₁₂N₄O₄

SMILES:

O1C(CO)C(O)C(O)C1n1c2ncncc2nc1

InChI:

InChI=1/C10H12N4O4/c15-2-6-7(16)8(17)10(18-6)14-4-13-5-1-11-3-12-9(5)14/h1,3-4,6-8,10,15-17H,2H2/t6-,7+,8-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.407 kcal/mol

Physical Properties
Molecular Weight: 252.23 g/mol	logS: -0.93054	SlogP: -1.4667	Reactive groups: 0

Topological Properties
Globularity: 0.0835486	Sterimol/B1: 2.63436	Sterimol/B2: 2.68523	Sterimol/B3: 4.02939
Sterimol/B4: 5.17693	Sterimol/L: 12.6316

Surface and Volume Properties
Accessible surface: 423.576	Positive charged surface: 329.287	Negative charged surface: 94.2891	Volume: 210.875
Hydrophobic surface: 196.484	Hydrophilic surface: 227.092

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	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.