MMsINC Database Search


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MMsINC code: MMs02634188

Type: Neutral
Formula: C₉H₇ClN₄S

SMILES:

Clc1cccnc1N\C=C(\C(=S)N)/C#N

InChI:

InChI=1/C9H7ClN4S/c10-7-2-1-3-13-9(7)14-5-6(4-11)8(12)15/h1-3,5H,(H2,12,15)(H,13,14)/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1173 kcal/mol

Physical Properties
Molecular Weight: 238.702 g/mol	logS: -2.96023	SlogP: 1.84048	Reactive groups: 0

Topological Properties
Globularity: 8.66311e-08	Sterimol/B1: 2.33229	Sterimol/B2: 2.33371	Sterimol/B3: 4.15679
Sterimol/B4: 5.55722	Sterimol/L: 13.1221

Surface and Volume Properties
Accessible surface: 427.715	Positive charged surface: 187.776	Negative charged surface: 239.94	Volume: 204.5
Hydrophobic surface: 218.466	Hydrophilic surface: 209.249

Pharmacophoric Properties
Hydrogen bond donors: 2	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.