MMsINC Database Search


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

MMsINC code: MMs00482504

Type: Neutral
Formula: C₇H₁₃N₃O₄

SMILES:

OC(=O)CNC(=O)CNC(=O)C(N)C

InChI:

InChI=1/C7H13N3O4/c1-4(8)7(14)10-2-5(11)9-3-6(12)13/h4H,2-3,8H2,1H3,(H,9,11)(H,10,14)(H,12,13)/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.6668 kcal/mol

Physical Properties
Molecular Weight: 203.198 g/mol	logS: 0.04991	SlogP: -2.3494	Reactive groups: 0

Topological Properties
Globularity: 0.028041	Sterimol/B1: 2.16656	Sterimol/B2: 2.49764	Sterimol/B3: 3.50146
Sterimol/B4: 4.81595	Sterimol/L: 15.1517

Surface and Volume Properties
Accessible surface: 415.401	Positive charged surface: 281.139	Negative charged surface: 134.262	Volume: 180.625
Hydrophobic surface: 135.389	Hydrophilic surface: 280.012

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