MMsINC Database Search


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MMsINC code: MMs02100626

Type: Neutral
Formula: C₈H₆ClN₃

SMILES:

Clc1c2c(nc(nc2)N)ccc1

InChI:

InChI=1/C8H6ClN3/c9-6-2-1-3-7-5(6)4-11-8(10)12-7/h1-4H,(H2,10,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=1.44559 kcal/mol

Physical Properties
Molecular Weight: 179.61 g/mol	logS: -3.19133	SlogP: 1.8654	Reactive groups: 0

Topological Properties
Globularity: 1.98889e-07	Sterimol/B1: 2.09705	Sterimol/B2: 2.09847	Sterimol/B3: 2.94198
Sterimol/B4: 6.03769	Sterimol/L: 10.7478

Surface and Volume Properties
Accessible surface: 339.069	Positive charged surface: 183.287	Negative charged surface: 150.246	Volume: 157
Hydrophobic surface: 224.414	Hydrophilic surface: 114.655

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

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Ions/Tautomers related molecules: no related molecules available.