MMsINC Database Search


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MMsINC code: MMs02309816

Type: Neutral
Formula: C₈H₆ClN₃

SMILES:

Clc1nc(N)c2c(n1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.3175 kcal/mol

Physical Properties
Molecular Weight: 179.61 g/mol	logS: -3.50259	SlogP: 1.8654	Reactive groups: 1

Topological Properties
Globularity: 1.61753e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09873	Sterimol/B3: 2.94109
Sterimol/B4: 5.99917	Sterimol/L: 10.2542

Surface and Volume Properties
Accessible surface: 340.48	Positive charged surface: 152.791	Negative charged surface: 182.153	Volume: 154.5
Hydrophobic surface: 230.459	Hydrophilic surface: 110.021

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.