MMsINC Database Search


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MMsINC code: MMs00014190

Type: Neutral
Formula: C₇H₁₃N₃O₄

SMILES:

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

InChI:

InChI=1/C7H13N3O4/c8-3-6(12)10-4(7(13)14)1-2-5(9)11/h4H,1-3,8H2,(H2,9,11)(H,10,12)(H,13,14)/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.6895 kcal/mol

Physical Properties
Molecular Weight: 203.198 g/mol	logS: 0.18744	SlogP: -2.22	Reactive groups: 0

Topological Properties
Globularity: 0.0714119	Sterimol/B1: 2.65749	Sterimol/B2: 3.25934	Sterimol/B3: 4.71841
Sterimol/B4: 4.86634	Sterimol/L: 12.353

Surface and Volume Properties
Accessible surface: 411.014	Positive charged surface: 284.507	Negative charged surface: 126.507	Volume: 180
Hydrophobic surface: 110.283	Hydrophilic surface: 300.731

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

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Ions/Tautomers related molecules: no related molecules available.