MMsINC Database Search


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MMsINC code: MMs00700604

Type: Neutral
Formula: C₈H₅Cl₂N₃

SMILES:

Clc1cc2nc(Cl)nc(N)c2cc1

InChI:

InChI=1/C8H5Cl2N3/c9-4-1-2-5-6(3-4)12-8(10)13-7(5)11/h1-3H,(H2,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.1966 kcal/mol

Physical Properties
Molecular Weight: 214.055 g/mol	logS: -4.23688	SlogP: 2.5188	Reactive groups: 1

Topological Properties
Globularity: 2.04263e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09846	Sterimol/B3: 2.82165
Sterimol/B4: 6.17456	Sterimol/L: 11.3753

Surface and Volume Properties
Accessible surface: 365.065	Positive charged surface: 131.764	Negative charged surface: 227.766	Volume: 169.75
Hydrophobic surface: 254.276	Hydrophilic surface: 110.789

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.