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MMsINC code: MMs00317249

Type: Neutral
Formula: C₈H₁₂N₄O₅

SMILES:

O1C(CO)C(O)C(O)C1N1N=CC(=NC1=O)N

InChI:

InChI=1/C8H12N4O5/c9-4-1-10-12(8(16)11-4)7-6(15)5(14)3(2-13)17-7/h1,3,5-7,13-15H,2H2,(H2,9,11,16)/t3-,5+,6-,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.5646 kcal/mol

Physical Properties
Molecular Weight: 244.207 g/mol	logS: -0.03908	SlogP: -2.796	Reactive groups: 0

Topological Properties
Globularity: 0.178183	Sterimol/B1: 2.50721	Sterimol/B2: 4.26079	Sterimol/B3: 4.58515
Sterimol/B4: 5.40112	Sterimol/L: 11.8581

Surface and Volume Properties
Accessible surface: 416.115	Positive charged surface: 308.372	Negative charged surface: 107.743	Volume: 195.75
Hydrophobic surface: 111.491	Hydrophilic surface: 304.624

Pharmacophoric Properties
Hydrogen bond donors: 4	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.