MMsINC Database Search


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MMsINC code: MMs00019634

Type: Neutral
Formula: C₆H₇N₃S

SMILES:

S=C(Nc1ccncc1)N

InChI:

InChI=1/C6H7N3S/c7-6(10)9-5-1-3-8-4-2-5/h1-4H,(H3,7,8,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7562 kcal/mol

Physical Properties
Molecular Weight: 153.209 g/mol	logS: -1.31111	SlogP: 0.7371	Reactive groups: 0

Topological Properties
Globularity: 0.0390743	Sterimol/B1: 2.51082	Sterimol/B2: 2.52338	Sterimol/B3: 3.28454
Sterimol/B4: 5.23415	Sterimol/L: 10.094

Surface and Volume Properties
Accessible surface: 321.785	Positive charged surface: 213.381	Negative charged surface: 108.404	Volume: 139
Hydrophobic surface: 155.863	Hydrophilic surface: 165.922

Pharmacophoric Properties
Hydrogen bond donors: 2	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.