MMsINC Database Search


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

MMsINC code: MMs03502999

Type: Neutral
Formula: C₈H₁₄N₂O₂

SMILES:

O=C1NC(C)C(=O)NC1C(C)C

InChI:

InChI=1/C8H14N2O2/c1-4(2)6-8(12)9-5(3)7(11)10-6/h4-6H,1-3H3,(H,9,12)(H,10,11)/t5-,6+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4452 kcal/mol

Physical Properties
Molecular Weight: 170.212 g/mol	logS: -1.14248	SlogP: -0.3545	Reactive groups: 0

Topological Properties
Globularity: 0.110067	Sterimol/B1: 2.93554	Sterimol/B2: 3.29816	Sterimol/B3: 4.00075
Sterimol/B4: 4.02906	Sterimol/L: 10.3038

Surface and Volume Properties
Accessible surface: 355.498	Positive charged surface: 237.719	Negative charged surface: 117.779	Volume: 168.125
Hydrophobic surface: 185.201	Hydrophilic surface: 170.297

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.