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MMsINC code: MMs00482620

Type: Neutral
Formula: C₈H₁₇N₃O₃

SMILES:

OC(=O)C(NC(=O)CN)CCCCN

InChI:

InChI=1/C8H17N3O3/c9-4-2-1-3-6(8(13)14)11-7(12)5-10/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)=33.3048 kcal/mol

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

Topological Properties
Globularity: 0.0711268	Sterimol/B1: 2.68439	Sterimol/B2: 3.26215	Sterimol/B3: 4.21258
Sterimol/B4: 5.73363	Sterimol/L: 13.3961

Surface and Volume Properties
Accessible surface: 442.45	Positive charged surface: 338.273	Negative charged surface: 104.177	Volume: 196.75
Hydrophobic surface: 182.978	Hydrophilic surface: 259.472

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

MMs00482621
BACHEM-ZINC01737956