MMsINC Database Search


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MMsINC code: MMs00902147

Type: Neutral
Formula: C₉H₁₉N₃O₃

SMILES:

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

InChI:

InChI=1/C9H19N3O3/c1-6(11)8(13)12-7(9(14)15)4-2-3-5-10/h6-7H,2-5,10-11H2,1H3,(H,12,13)(H,14,15)/t6-,7+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.5735 kcal/mol

Physical Properties
Molecular Weight: 217.269 g/mol	logS: -0.07419	SlogP: -0.968	Reactive groups: 0

Topological Properties
Globularity: 0.0626663	Sterimol/B1: 2.25722	Sterimol/B2: 2.83	Sterimol/B3: 3.17433
Sterimol/B4: 8.52155	Sterimol/L: 13.6226

Surface and Volume Properties
Accessible surface: 461.507	Positive charged surface: 337.24	Negative charged surface: 124.267	Volume: 217
Hydrophobic surface: 195.038	Hydrophilic surface: 266.469

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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

MMs00902148
CHEMDIV-ZINC03014479