MMsINC Database Search


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MMsINC code: MMs00482644

Type: Neutral
Formula: C₉H₁₉N₃O₄

SMILES:

OC(=O)C(NC(=O)C(N)CCCCN)CO

InChI:

InChI=1/C9H19N3O4/c10-4-2-1-3-6(11)8(14)12-7(5-13)9(15)16/h6-7,13H,1-5,10-11H2,(H,12,14)(H,15,16)/t6-,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5442 kcal/mol

Physical Properties
Molecular Weight: 233.268 g/mol	logS: 0.45556	SlogP: -1.9956	Reactive groups: 0

Topological Properties
Globularity: 0.053992	Sterimol/B1: 3.11104	Sterimol/B2: 3.35686	Sterimol/B3: 4.15742
Sterimol/B4: 4.95727	Sterimol/L: 14.8509

Surface and Volume Properties
Accessible surface: 481.849	Positive charged surface: 362.584	Negative charged surface: 119.265	Volume: 219.375
Hydrophobic surface: 192.367	Hydrophilic surface: 289.482

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00482645
BACHEM-ZINC01888932