MMsINC Database Search


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MMsINC code: MMs00010680

Type: Neutral
Formula: C₆H₁₁N₃O₄

SMILES:

OC(=O)CNC(=O)CNC(=O)CN

InChI:

InChI=1/C6H11N3O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h1-3,7H2,(H,8,10)(H,9,11)(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2851 kcal/mol

Physical Properties
Molecular Weight: 189.171 g/mol	logS: 0.37712	SlogP: -2.7379	Reactive groups: 0

Topological Properties
Globularity: 0.0164981	Sterimol/B1: 2.41185	Sterimol/B2: 2.50302	Sterimol/B3: 2.73319
Sterimol/B4: 3.80627	Sterimol/L: 15.1695

Surface and Volume Properties
Accessible surface: 397.914	Positive charged surface: 283.573	Negative charged surface: 114.342	Volume: 163.625
Hydrophobic surface: 119.939	Hydrophilic surface: 277.975

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