MMsINC Database Search


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MMsINC code: MMs00484975

Type: Neutral
Formula: C₉H₁₅N₃O₄

SMILES:

OC(=O)C(NC(=O)C1NCCC1)CC(=O)N

InChI:

InChI=1/C9H15N3O4/c10-7(13)4-6(9(15)16)12-8(14)5-2-1-3-11-5/h5-6,11H,1-4H2,(H2,10,13)(H,12,14)(H,15,16)/t5-,6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.1875 kcal/mol

Physical Properties
Molecular Weight: 229.236 g/mol	logS: -0.23875	SlogP: -1.8168	Reactive groups: 0

Topological Properties
Globularity: 0.08373	Sterimol/B1: 3.05308	Sterimol/B2: 3.85236	Sterimol/B3: 4.64039
Sterimol/B4: 4.92233	Sterimol/L: 12.4751

Surface and Volume Properties
Accessible surface: 441.17	Positive charged surface: 319.78	Negative charged surface: 121.39	Volume: 204.875
Hydrophobic surface: 193.839	Hydrophilic surface: 247.331

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: no related molecules available.