MMsINC Database Search


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MMsINC code: MMs02370735

Type: Neutral
Formula: C₆H₈N₄S

SMILES:

S=C(NNc1cccnc1)N

InChI:

InChI=1/C6H8N4S/c7-6(11)10-9-5-2-1-3-8-4-5/h1-4,9H,(H3,7,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.117 kcal/mol

Physical Properties
Molecular Weight: 168.224 g/mol	logS: -0.82683	SlogP: 0.2417	Reactive groups: 0

Topological Properties
Globularity: 1.27714e-07	Sterimol/B1: 2.33152	Sterimol/B2: 2.33448	Sterimol/B3: 2.8388
Sterimol/B4: 4.84476	Sterimol/L: 12.266

Surface and Volume Properties
Accessible surface: 349.842	Positive charged surface: 204.396	Negative charged surface: 145.446	Volume: 151.625
Hydrophobic surface: 170.894	Hydrophilic surface: 178.948

Pharmacophoric Properties
Hydrogen bond donors: 3	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

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Ions/Tautomers related molecules: no related molecules available.