MMsINC Database Search


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MMsINC code: MMs00484743

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7197 kcal/mol

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

Topological Properties
Globularity: 0.053624	Sterimol/B1: 2.23828	Sterimol/B2: 2.44071	Sterimol/B3: 3.5637
Sterimol/B4: 5.93016	Sterimol/L: 15.0661

Surface and Volume Properties
Accessible surface: 461.478	Positive charged surface: 302.598	Negative charged surface: 158.88	Volume: 216.375
Hydrophobic surface: 184.857	Hydrophilic surface: 276.621

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

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Ions/Tautomers related molecules: no related molecules available.