MMsINC Database Search


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MMsINC code: MMs02459322

Type: Neutral
Formula: C₈H₁₂N₄O₅

SMILES:

O1C(CO)C(O)C(O)C1N1N=CC(=O)N=C1N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7399 kcal/mol

Physical Properties
Molecular Weight: 244.207 g/mol	logS: -0.03908	SlogP: -3.4319	Reactive groups: 0

Topological Properties
Globularity: 0.297533	Sterimol/B1: 2.32558	Sterimol/B2: 2.74488	Sterimol/B3: 4.97691
Sterimol/B4: 5.60505	Sterimol/L: 11.125

Surface and Volume Properties
Accessible surface: 416.04	Positive charged surface: 294.837	Negative charged surface: 121.202	Volume: 196.25
Hydrophobic surface: 109.339	Hydrophilic surface: 306.701

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.