MMsINC Database Search


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

MMsINC code: MMs00049210

Type: Neutral
Formula: C₁₀H₈ClN₃

SMILES:

Clc1ccc(cc1)-c1nc(ncc1)N

InChI:

InChI=1/C10H8ClN3/c11-8-3-1-7(2-4-8)9-5-6-13-10(12)14-9/h1-6H,(H2,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.70645 kcal/mol

Physical Properties
Molecular Weight: 205.648 g/mol	logS: -3.73983	SlogP: 2.3792	Reactive groups: 0

Topological Properties
Globularity: 2.24059e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09894	Sterimol/B3: 2.71054
Sterimol/B4: 5.49664	Sterimol/L: 13.2376

Surface and Volume Properties
Accessible surface: 389.696	Positive charged surface: 206.238	Negative charged surface: 177.922	Volume: 185.875
Hydrophobic surface: 283.102	Hydrophilic surface: 106.594

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.