MMsINC Database Search


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

MMsINC code: MMs01377533

Type: Neutral
Formula: C₁₂H₁₇ClN₂

SMILES:

Clc1ccc(NNC(C(CC)C)=C)cc1

InChI:

InChI=1/C12H17ClN2/c1-4-9(2)10(3)14-15-12-7-5-11(13)6-8-12/h5-9,14-15H,3-4H2,1-2H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7732 kcal/mol

Physical Properties
Molecular Weight: 224.735 g/mol	logS: -2.91925	SlogP: 3.8163	Reactive groups: 1

Topological Properties
Globularity: 0.0704226	Sterimol/B1: 2.53227	Sterimol/B2: 3.04168	Sterimol/B3: 4.6833
Sterimol/B4: 5.78285	Sterimol/L: 14.6274

Surface and Volume Properties
Accessible surface: 464.654	Positive charged surface: 242.107	Negative charged surface: 222.547	Volume: 232.25
Hydrophobic surface: 378.864	Hydrophilic surface: 85.79

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	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.