MMsINC Database Search


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MMsINC code: MMs03288069

Type: Neutral
Formula: C₈H₁₂N₄O₆

SMILES:

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

InChI:

InChI=1/C8H12N4O6/c9-6-10-7(16)12(8(17)11-6)5-4(15)3(14)2(1-13)18-5/h2-5,13-15H,1H2,(H3,9,10,11,16,17)/t2-,3+,4-,5+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.38042 kcal/mol

Physical Properties
Molecular Weight: 260.206 g/mol	logS: -0.08433	SlogP: -3.1147	Reactive groups: 0

Topological Properties
Globularity: 0.0833093	Sterimol/B1: 3.10749	Sterimol/B2: 3.20848	Sterimol/B3: 3.49866
Sterimol/B4: 5.34442	Sterimol/L: 12.1299

Surface and Volume Properties
Accessible surface: 410.934	Positive charged surface: 297.677	Negative charged surface: 113.257	Volume: 202.25
Hydrophobic surface: 95.2014	Hydrophilic surface: 315.7326

Pharmacophoric Properties
Hydrogen bond donors: 5	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.