MMsINC Database Search


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MMsINC code: MMs03288064

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=1.89637 kcal/mol

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

Topological Properties
Globularity: 0.148096	Sterimol/B1: 3.07355	Sterimol/B2: 3.52915	Sterimol/B3: 3.92133
Sterimol/B4: 5.15748	Sterimol/L: 12.7966

Surface and Volume Properties
Accessible surface: 421.404	Positive charged surface: 303.925	Negative charged surface: 117.478	Volume: 204
Hydrophobic surface: 100.328	Hydrophilic surface: 321.076

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.