MMsINC Database Search


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MMsINC code: MMs00057992

Type: Neutral
Formula: C₉H₈Cl₂N₄S

SMILES:

Clc1nc(Cl)cc(c1)CN/C(/SC)=N\C#N

InChI:

InChI=1/C9H8Cl2N4S/c1-16-9(14-5-12)13-4-6-2-7(10)15-8(11)3-6/h2-3H,4H2,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6419 kcal/mol

Physical Properties
Molecular Weight: 275.163 g/mol	logS: -3.93991	SlogP: 2.94448	Reactive groups: 0

Topological Properties
Globularity: 0.067616	Sterimol/B1: 2.71934	Sterimol/B2: 4.06652	Sterimol/B3: 4.16463
Sterimol/B4: 5.11673	Sterimol/L: 13.6072

Surface and Volume Properties
Accessible surface: 461.769	Positive charged surface: 170.808	Negative charged surface: 290.96	Volume: 221.125
Hydrophobic surface: 285.745	Hydrophilic surface: 176.024

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.