MMsINC Database Search


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

MMsINC code: MMs03952702

Type: Neutral
Formula: C₁₄H₁₉N₃O₂

SMILES:

O=C(N1CCC(CC1)C(=O)NN)c1ccccc1C

InChI:

InChI=1/C14H19N3O2/c1-10-4-2-3-5-12(10)14(19)17-8-6-11(7-9-17)13(18)16-15/h2-5,11H,6-9,15H2,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7116 kcal/mol

Physical Properties
Molecular Weight: 261.325 g/mol	logS: -2.46629	SlogP: 0.83712	Reactive groups: 0

Topological Properties
Globularity: 0.151533	Sterimol/B1: 2.27471	Sterimol/B2: 2.79341	Sterimol/B3: 5.47244
Sterimol/B4: 5.7728	Sterimol/L: 13.9467

Surface and Volume Properties
Accessible surface: 487.121	Positive charged surface: 327.196	Negative charged surface: 159.925	Volume: 256.5
Hydrophobic surface: 336.971	Hydrophilic surface: 150.15

Pharmacophoric Properties
Hydrogen bond donors: 2	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.