MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03502988

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-23.9128 kcal/mol

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

Topological Properties
Globularity: 0.107882	Sterimol/B1: 2.49881	Sterimol/B2: 2.89223	Sterimol/B3: 3.49021
Sterimol/B4: 5.08046	Sterimol/L: 9.37375

Surface and Volume Properties
Accessible surface: 312.69	Positive charged surface: 204.831	Negative charged surface: 107.859	Volume: 134.75
Hydrophobic surface: 145.388	Hydrophilic surface: 167.302

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.