MMsINC Database Search


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MMsINC code: MMs02160880

Type: Neutral
Formula: C₁₀H₇ClN₄OS

SMILES:

Clc1ccc(N2C(=O)NN=C2SCC#N)cc1

InChI:

InChI=1/C10H7ClN4OS/c11-7-1-3-8(4-2-7)15-9(16)13-14-10(15)17-6-5-12/h1-4H,6H2,(H,13,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6832 kcal/mol

Physical Properties
Molecular Weight: 266.712 g/mol	logS: -4.22454	SlogP: 2.39738	Reactive groups: 0

Topological Properties
Globularity: 0.11347	Sterimol/B1: 2.3846	Sterimol/B2: 4.39102	Sterimol/B3: 4.41479
Sterimol/B4: 5.85318	Sterimol/L: 13.5065

Surface and Volume Properties
Accessible surface: 457.129	Positive charged surface: 201.558	Negative charged surface: 255.571	Volume: 220.25
Hydrophobic surface: 236.515	Hydrophilic surface: 220.614

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.