MMsINC Database Search


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

MMsINC code: MMs03260355

Type: Neutral
Formula: C₆H₁₃N₃O₃

SMILES:

O(CCCC(N)C(O)=O)C(N)=N

InChI:

InChI=1/C6H13N3O3/c7-4(5(10)11)2-1-3-12-6(8)9/h4H,1-3,7H2,(H3,8,9)(H,10,11)/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-5.93832 kcal/mol

Physical Properties
Molecular Weight: 175.188 g/mol	logS: -0.23742	SlogP: -0.91143	Reactive groups: 0

Topological Properties
Globularity: 0.0538888	Sterimol/B1: 2.56556	Sterimol/B2: 3.06234	Sterimol/B3: 3.21351
Sterimol/B4: 3.71578	Sterimol/L: 13.0928

Surface and Volume Properties
Accessible surface: 386.834	Positive charged surface: 283.939	Negative charged surface: 102.895	Volume: 163.125
Hydrophobic surface: 107.962	Hydrophilic surface: 278.872

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 4	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: no related molecules available.