MMsINC Database Search


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MMsINC code: MMs00485229

Type: Neutral
Formula: C₁₀H₁₆N₄O₄

SMILES:

O=C1NCC(=O)NCCC(=O)NCC(=O)NCC1

InChI:

InChI=1/C10H16N4O4/c15-7-1-3-11-9(17)6-14-8(16)2-4-12-10(18)5-13-7/h1-6H2,(H,11,17)(H,12,18)(H,13,15)(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5082 kcal/mol

Physical Properties
Molecular Weight: 256.262 g/mol	logS: -0.1935	SlogP: -2.755	Reactive groups: 0

Topological Properties
Globularity: 0.144213	Sterimol/B1: 3.10469	Sterimol/B2: 3.49083	Sterimol/B3: 4.82716
Sterimol/B4: 6.39012	Sterimol/L: 10.9533

Surface and Volume Properties
Accessible surface: 419.539	Positive charged surface: 339.064	Negative charged surface: 80.4749	Volume: 228.875
Hydrophobic surface: 233.381	Hydrophilic surface: 186.158

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.