MMsINC Database Search


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

MMsINC code: MMs03959557

Type: Neutral
Formula: C₈H₁₂N₂O₃

SMILES:

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

InChI:

InChI=1/C8H12N2O3/c1-2-3-4-10-7(12)5-6(11)9-8(10)13/h2-5H2,1H3,(H,9,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-31.5509 kcal/mol

Physical Properties
Molecular Weight: 184.195 g/mol	logS: -1.34792	SlogP: 0.255	Reactive groups: 0

Topological Properties
Globularity: 0.096249	Sterimol/B1: 2.11013	Sterimol/B2: 3.90825	Sterimol/B3: 3.91908
Sterimol/B4: 4.00046	Sterimol/L: 12.7763

Surface and Volume Properties
Accessible surface: 372.943	Positive charged surface: 241.12	Negative charged surface: 131.823	Volume: 169.125
Hydrophobic surface: 197.189	Hydrophilic surface: 175.754

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.