MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02125462

Type: Neutral
Formula: C₆H₁₁N₃O₄

SMILES:

OC(=O)C(NC(N)=N)CCC(O)=O

InChI:

InChI=1/C6H11N3O4/c7-6(8)9-3(5(12)13)1-2-4(10)11/h3H,1-2H2,(H,10,11)(H,12,13)(H4,7,8,9)/t3-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-24.5415 kcal/mol

Physical Properties
Molecular Weight: 189.171 g/mol	logS: 0.01355	SlogP: -1.21253	Reactive groups: 0

Topological Properties
Globularity: 0.112975	Sterimol/B1: 2.67134	Sterimol/B2: 3.05297	Sterimol/B3: 4.40159
Sterimol/B4: 4.76628	Sterimol/L: 11.1924

Surface and Volume Properties
Accessible surface: 376.406	Positive charged surface: 238.046	Negative charged surface: 138.36	Volume: 161
Hydrophobic surface: 65.5105	Hydrophilic surface: 310.8955

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs02125463
LOPAC-ZINC01529598