MMsINC Database Search


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MMsINC code: MMs00484548

Type: Neutral
Formula: C₈H₁₇N₃O₃

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.4961 kcal/mol

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

Topological Properties
Globularity: 0.0475655	Sterimol/B1: 2.63352	Sterimol/B2: 3.27666	Sterimol/B3: 4.11129
Sterimol/B4: 4.28681	Sterimol/L: 15.011

Surface and Volume Properties
Accessible surface: 443.642	Positive charged surface: 329.707	Negative charged surface: 113.935	Volume: 195
Hydrophobic surface: 176.412	Hydrophilic surface: 267.23

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

MMs00484549
BACHEM-ZINC02579078