MMsINC Database Search


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

MMsINC code: MMs02283479

Type: Neutral
Formula: C₈H₁₂N₂O₃

SMILES:

O=C1N(CC)C(=O)NC(=O)C1(C)C

InChI:

InChI=1/C8H12N2O3/c1-4-10-6(12)8(2,3)5(11)9-7(10)13/h4H2,1-3H3,(H,9,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-16.0512 kcal/mol

Physical Properties
Molecular Weight: 184.195 g/mol	logS: -1.03447	SlogP: 0.1109	Reactive groups: 0

Topological Properties
Globularity: 0.211392	Sterimol/B1: 2.96166	Sterimol/B2: 2.9891	Sterimol/B3: 4.11274
Sterimol/B4: 4.94674	Sterimol/L: 10.3981

Surface and Volume Properties
Accessible surface: 355.442	Positive charged surface: 220.712	Negative charged surface: 134.73	Volume: 169.375
Hydrophobic surface: 175.96	Hydrophilic surface: 179.482

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.