MMsINC Database Search


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MMsINC code: MMs00482743

Type: Neutral
Formula: C₉H₁₇N₃O₄

SMILES:

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

InChI:

InChI=1/C9H17N3O4/c1-5(2)8(9(15)16)12-7(14)4-11-6(13)3-10/h5,8H,3-4,10H2,1-2H3,(H,11,13)(H,12,14)(H,15,16)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7573 kcal/mol

Physical Properties
Molecular Weight: 231.252 g/mol	logS: -0.35363	SlogP: -1.7133	Reactive groups: 0

Topological Properties
Globularity: 0.0437488	Sterimol/B1: 2.95449	Sterimol/B2: 3.01614	Sterimol/B3: 3.07015
Sterimol/B4: 5.6233	Sterimol/L: 14.796

Surface and Volume Properties
Accessible surface: 456.094	Positive charged surface: 330.612	Negative charged surface: 125.482	Volume: 213.875
Hydrophobic surface: 185.429	Hydrophilic surface: 270.665

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.