MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00483555

Type: Neutral
Formula: C₉H₁₇N₃O₄

SMILES:

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

InChI:

InChI=1/C9H17N3O4/c1-4(10)7(13)11-5(2)8(14)12-6(3)9(15)16/h4-6H,10H2,1-3H3,(H,11,13)(H,12,14)(H,15,16)/t4-,5+,6+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0759 kcal/mol

Physical Properties
Molecular Weight: 231.252 g/mol	logS: -0.60451	SlogP: -1.5724	Reactive groups: 0

Topological Properties
Globularity: 0.074419	Sterimol/B1: 2.18881	Sterimol/B2: 3.87197	Sterimol/B3: 3.97106
Sterimol/B4: 4.75645	Sterimol/L: 14.9163

Surface and Volume Properties
Accessible surface: 464.673	Positive charged surface: 307.347	Negative charged surface: 157.326	Volume: 215.75
Hydrophobic surface: 184.843	Hydrophilic surface: 279.83

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.