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MMsINC code: MMs00482694

Type: Neutral
Formula: C₈H₁₇N₃O₃

SMILES:

OC(=O)C(N)CCCCNC(=O)CN

InChI:

InChI=1/C8H17N3O3/c9-5-7(12)11-4-2-1-3-6(10)8(13)14/h6H,1-5,9-10H2,(H,11,12)(H,13,14)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.1783 kcal/mol

Physical Properties
Molecular Weight: 203.242 g/mol	logS: 0.25302	SlogP: -1.3565	Reactive groups: 0

Topological Properties
Globularity: 0.0353289	Sterimol/B1: 2.59819	Sterimol/B2: 3.11063	Sterimol/B3: 3.27234
Sterimol/B4: 3.68898	Sterimol/L: 15.6763

Surface and Volume Properties
Accessible surface: 444.364	Positive charged surface: 338.093	Negative charged surface: 106.271	Volume: 198.25
Hydrophobic surface: 184.275	Hydrophilic surface: 260.089

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

MMs00482695
BACHEM-ZINC02046255