MMsINC Database Search


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MMsINC code: MMs03507268

Type: Neutral
Formula: C₆H₈N₂O₃

SMILES:

O=C1N(C)C(=O)NC(=O)C1C

InChI:

InChI=1/C6H8N2O3/c1-3-4(9)7-6(11)8(2)5(3)10/h3H,1-2H3,(H,7,9,11)/t3-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-23.9008 kcal/mol

Physical Properties
Molecular Weight: 156.141 g/mol	logS: -0.50549	SlogP: -0.6693	Reactive groups: 0

Topological Properties
Globularity: 0.10786	Sterimol/B1: 2.49841	Sterimol/B2: 2.89166	Sterimol/B3: 3.48973
Sterimol/B4: 5.08035	Sterimol/L: 9.37416

Surface and Volume Properties
Accessible surface: 310.981	Positive charged surface: 203.908	Negative charged surface: 107.072	Volume: 134.625
Hydrophobic surface: 145.544	Hydrophilic surface: 165.437

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.