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MMsINC code: MMs03307235

Type: Neutral
Formula: C₆H₁₂N₂O₃

SMILES:

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

InChI:

InChI=1/C6H12N2O3/c1-2-3-4(5(9)10)8-6(7)11/h4H,2-3H2,1H3,(H,9,10)(H3,7,8,11)/t4-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-14.7074 kcal/mol

Physical Properties
Molecular Weight: 160.173 g/mol	logS: -0.75036	SlogP: -0.092	Reactive groups: 0

Topological Properties
Globularity: 0.117181	Sterimol/B1: 2.67621	Sterimol/B2: 2.81607	Sterimol/B3: 3.21755
Sterimol/B4: 6.19665	Sterimol/L: 10.3652

Surface and Volume Properties
Accessible surface: 355.549	Positive charged surface: 241.362	Negative charged surface: 114.186	Volume: 150.125
Hydrophobic surface: 128.436	Hydrophilic surface: 227.113

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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

MMs03307236
PUBCHEM-ZINC05561003