MMsINC Database Search


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MMsINC code: MMs00482635

Type: Neutral
Formula: C₆H₁₁N₃O₄

SMILES:

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

InChI:

InChI=1/C6H11N3O4/c7-2-5(11)9-3(6(12)13)1-4(8)10/h3H,1-2,7H2,(H2,8,10)(H,9,11)(H,12,13)/t3-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.4505 kcal/mol

Physical Properties
Molecular Weight: 189.171 g/mol	logS: 0.38921	SlogP: -2.6101	Reactive groups: 0

Topological Properties
Globularity: 0.0804723	Sterimol/B1: 2.66738	Sterimol/B2: 3.23654	Sterimol/B3: 4.36958
Sterimol/B4: 5.14618	Sterimol/L: 11.302

Surface and Volume Properties
Accessible surface: 382.207	Positive charged surface: 264.377	Negative charged surface: 117.83	Volume: 161.75
Hydrophobic surface: 90.8631	Hydrophilic surface: 291.3439

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.