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MMsINC code: MMs03033730

Type: Neutral
Formula: C₆H₈N₂O₃

SMILES:

O=C1N=CNC1CCC(O)=O

InChI:

InChI=1/C6H8N2O3/c9-5(10)2-1-4-6(11)8-3-7-4/h3-4H,1-2H2,(H,9,10)(H,7,8,11)/t4-/m0/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.948 kcal/mol

Physical Properties
Molecular Weight: 156.141 g/mol	logS: -0.36984	SlogP: -0.6221	Reactive groups: 0

Topological Properties
Globularity: 0.0988485	Sterimol/B1: 2.33669	Sterimol/B2: 2.4237	Sterimol/B3: 3.56769
Sterimol/B4: 5.01824	Sterimol/L: 10.8871

Surface and Volume Properties
Accessible surface: 327.467	Positive charged surface: 213.718	Negative charged surface: 113.749	Volume: 135.5
Hydrophobic surface: 100.246	Hydrophilic surface: 227.221

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

MMs03033732
PUBCHEM-ZINC03650146