MMsINC Database Search


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MMsINC code: MMs02671347

Type: Neutral
Formula: C₈H₆ClN₃

SMILES:

Clc1cc2c(ncnc2N)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.0292 kcal/mol

Physical Properties
Molecular Weight: 179.61 g/mol	logS: -2.90085	SlogP: 1.8654	Reactive groups: 0

Topological Properties
Globularity: 2.10494e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09897	Sterimol/B3: 3.69309
Sterimol/B4: 4.64466	Sterimol/L: 9.63481

Surface and Volume Properties
Accessible surface: 335.475	Positive charged surface: 174.319	Negative charged surface: 155.62	Volume: 155.5
Hydrophobic surface: 199.53	Hydrophilic surface: 135.945

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.