MMsINC Database Search


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

MMsINC code: MMs02143566

Type: Neutral
Formula: C₉H₈ClN₃

SMILES:

Clc1cc(ccc1)-c1nc([nH]n1)C

InChI:

InChI=1/C9H8ClN3/c1-6-11-9(13-12-6)7-3-2-4-8(10)5-7/h2-5H,1H3,(H,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.0655 kcal/mol

Physical Properties
Molecular Weight: 193.637 g/mol	logS: -3.39562	SlogP: 2.43352	Reactive groups: 0

Topological Properties
Globularity: 0.00842721	Sterimol/B1: 2.10273	Sterimol/B2: 2.51206	Sterimol/B3: 4.22512
Sterimol/B4: 4.51174	Sterimol/L: 12.4326

Surface and Volume Properties
Accessible surface: 389.007	Positive charged surface: 198.935	Negative charged surface: 190.072	Volume: 174.375
Hydrophobic surface: 314.878	Hydrophilic surface: 74.129

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.