MMsINC Database Search


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MMsINC code: MMs03266911

Type: Neutral
Formula: C₁₀H₁₇N₃O₅

SMILES:

OC(=O)C(NC(=O)C1N(CCC1)C(=O)CN)CO

InChI:

InChI=1/C10H17N3O5/c11-4-8(15)13-3-1-2-7(13)9(16)12-6(5-14)10(17)18/h6-7,14H,1-5,11H2,(H,12,16)(H,17,18)/t6-,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3405 kcal/mol

Physical Properties
Molecular Weight: 259.262 g/mol	logS: 0.13327	SlogP: -2.5022	Reactive groups: 0

Topological Properties
Globularity: 0.0780294	Sterimol/B1: 2.34888	Sterimol/B2: 3.11727	Sterimol/B3: 3.24153
Sterimol/B4: 7.46016	Sterimol/L: 13.4899

Surface and Volume Properties
Accessible surface: 476.194	Positive charged surface: 355.417	Negative charged surface: 120.777	Volume: 230.75
Hydrophobic surface: 226.405	Hydrophilic surface: 249.789

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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.