MMsINC Database Search


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MMsINC code: MMs00483771

Type: Neutral
Formula: C₉H₁₆N₄O₅

SMILES:

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

InChI:

InChI=1/C9H16N4O5/c10-3-7(15)12-4-8(16)13-5(9(17)18)1-2-6(11)14/h5H,1-4,10H2,(H2,11,14)(H,12,15)(H,13,16)(H,17,18)/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2665 kcal/mol

Physical Properties
Molecular Weight: 260.25 g/mol	logS: 0.01487	SlogP: -3.1038	Reactive groups: 0

Topological Properties
Globularity: 0.0420751	Sterimol/B1: 2.95895	Sterimol/B2: 3.09805	Sterimol/B3: 5.16376
Sterimol/B4: 5.35507	Sterimol/L: 15.6389

Surface and Volume Properties
Accessible surface: 500.481	Positive charged surface: 350.57	Negative charged surface: 149.912	Volume: 228.125
Hydrophobic surface: 145.206	Hydrophilic surface: 355.275

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