MMsINC Database Search


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MMsINC code: MMs03807048

Type: Neutral
Formula: C₁₁H₁₁ClN₄S

SMILES:

Clc1nc(SCc2ccccc2)nc(NN)c1

InChI:

InChI=1/C11H11ClN4S/c12-9-6-10(16-13)15-11(14-9)17-7-8-4-2-1-3-5-8/h1-6H,7,13H2,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.1331 kcal/mol

Physical Properties
Molecular Weight: 266.756 g/mol	logS: -4.7364	SlogP: 2.9743	Reactive groups: 0

Topological Properties
Globularity: 0.0617439	Sterimol/B1: 3.59432	Sterimol/B2: 3.6081	Sterimol/B3: 3.65236
Sterimol/B4: 6.42713	Sterimol/L: 14.8708

Surface and Volume Properties
Accessible surface: 491.403	Positive charged surface: 248.75	Negative charged surface: 242.652	Volume: 235.75
Hydrophobic surface: 315.198	Hydrophilic surface: 176.205

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.