MMsINC Database Search


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MMsINC code: MMs03539693

Type: Neutral
Formula: C₁₀H₉ClN₄S

SMILES:

Clc1ncc(cc1)CN/1CCS\C\1=N\C#N

InChI:

InChI=1/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3746 kcal/mol

Physical Properties
Molecular Weight: 252.729 g/mol	logS: -2.93721	SlogP: 2.38728	Reactive groups: 0

Topological Properties
Globularity: 0.163879	Sterimol/B1: 3.72016	Sterimol/B2: 3.72573	Sterimol/B3: 4.37309
Sterimol/B4: 4.73716	Sterimol/L: 12.4639

Surface and Volume Properties
Accessible surface: 416.356	Positive charged surface: 202.994	Negative charged surface: 213.362	Volume: 217
Hydrophobic surface: 247.988	Hydrophilic surface: 168.368

Pharmacophoric Properties
Hydrogen bond donors: 0	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.