MMsINC Database Search


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MMsINC code: MMs02245819

Type: Neutral
Formula: C₉H₁₇N₃O₄

SMILES:

OC(=O)C(NC(=O)CNC(=O)CN)CCC

InChI:

InChI=1/C9H17N3O4/c1-2-3-6(9(15)16)12-8(14)5-11-7(13)4-10/h6H,2-5,10H2,1H3,(H,11,13)(H,12,14)(H,15,16)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8955 kcal/mol

Physical Properties
Molecular Weight: 231.252 g/mol	logS: -0.66708	SlogP: -1.5692	Reactive groups: 0

Topological Properties
Globularity: 0.0448983	Sterimol/B1: 2.49245	Sterimol/B2: 2.91874	Sterimol/B3: 3.21698
Sterimol/B4: 7.39171	Sterimol/L: 15.339

Surface and Volume Properties
Accessible surface: 477.044	Positive charged surface: 341.171	Negative charged surface: 135.873	Volume: 215.75
Hydrophobic surface: 207.413	Hydrophilic surface: 269.631

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: no related molecules available.