MMsINC Database Search


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MMsINC code: MMs02462348

Type: Neutral
Formula: C₇H₁₄N₄O₅

SMILES:

O1C(CO)C(O)C(O)C1NC(=O)N=C(N)N

InChI:

InChI=1/C7H14N4O5/c8-6(9)11-7(15)10-5-4(14)3(13)2(1-12)16-5/h2-5,12-14H,1H2,(H5,8,9,10,11,15)/t2-,3-,4+,5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.512458 kcal/mol

Physical Properties
Molecular Weight: 234.212 g/mol	logS: 0.2958	SlogP: -3.5916	Reactive groups: 0

Topological Properties
Globularity: 0.0857883	Sterimol/B1: 2.99005	Sterimol/B2: 3.28662	Sterimol/B3: 4.25113
Sterimol/B4: 5.71744	Sterimol/L: 12.6663

Surface and Volume Properties
Accessible surface: 438.244	Positive charged surface: 310.752	Negative charged surface: 127.492	Volume: 194.25
Hydrophobic surface: 98.831	Hydrophilic surface: 339.413

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	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: 1	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules

MMs02462349
NCID-ZINC05438040