MMsINC Database Search


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

MMsINC code: MMs02697258

Type: Neutral
Formula: C₁₆H₁₆ClN₃

SMILES:

Clc1cccc(Nc2nc3c(n2CC)cccc3)c1C

InChI:

InChI=1/C16H16ClN3/c1-3-20-15-10-5-4-8-14(15)19-16(20)18-13-9-6-7-12(17)11(13)2/h4-10H,3H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4956 kcal/mol

Physical Properties
Molecular Weight: 285.778 g/mol	logS: -5.14262	SlogP: 5.02802	Reactive groups: 0

Topological Properties
Globularity: 0.0404084	Sterimol/B1: 2.03124	Sterimol/B2: 2.57309	Sterimol/B3: 3.77676
Sterimol/B4: 7.80847	Sterimol/L: 15.3695

Surface and Volume Properties
Accessible surface: 510.572	Positive charged surface: 281.718	Negative charged surface: 228.854	Volume: 276.875
Hydrophobic surface: 467.135	Hydrophilic surface: 43.437

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.