MMsINC Database Search


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MMsINC code: MMs02249892

Type: Tautomer
Formula: C₈H₉ClN₄S

SMILES:

Clc1ccc(NC(=S)NC(N)=N)cc1

InChI:

InChI=1/C8H9ClN4S/c9-5-1-3-6(4-2-5)12-8(14)13-7(10)11/h1-4H,(H5,10,11,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4433 kcal/mol

Physical Properties
Molecular Weight: 228.707 g/mol	logS: -3.93272	SlogP: 1.51987	Reactive groups: 0

Topological Properties
Globularity: 0.046857	Sterimol/B1: 2.60053	Sterimol/B2: 2.98879	Sterimol/B3: 3.63535
Sterimol/B4: 4.10708	Sterimol/L: 14.2389

Surface and Volume Properties
Accessible surface: 412.564	Positive charged surface: 206.572	Negative charged surface: 205.993	Volume: 191.125
Hydrophobic surface: 208.451	Hydrophilic surface: 204.113

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs02249891
NCID-ZINC01595620