MMsINC Database Search


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

MMsINC code: MMs02696880

Type: Neutral
Formula: C₁₆H₁₆ClN₃

SMILES:

Clc1ccc(Nc2nc3c(n2C(C)C)cccc3)cc1

InChI:

InChI=1/C16H16ClN3/c1-11(2)20-15-6-4-3-5-14(15)19-16(20)18-13-9-7-12(17)8-10-13/h3-11H,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.92 kcal/mol

Physical Properties
Molecular Weight: 285.778 g/mol	logS: -5.30936	SlogP: 5.1097	Reactive groups: 0

Topological Properties
Globularity: 0.072966	Sterimol/B1: 2.34091	Sterimol/B2: 2.75515	Sterimol/B3: 4.89198
Sterimol/B4: 7.92567	Sterimol/L: 15.1261

Surface and Volume Properties
Accessible surface: 519.788	Positive charged surface: 267.429	Negative charged surface: 252.359	Volume: 275.125
Hydrophobic surface: 459.666	Hydrophilic surface: 60.122

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.