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NCID-ZINC01568320

MMsINC code: MMs02229228

Type: Neutral
Formula: C₆H₇N₃S

SMILES:

S=C(N)c1ccc(nc1)N

InChI:

InChI=1/C6H7N3S/c7-5-2-1-4(3-9-5)6(8)10/h1-3H,(H2,7,9)(H2,8,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.7936 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 153.209 g/mol	logS: -1.46439	SlogP: 0.298	Reactive groups: 0

Topological Properties
Globularity: 0.0202366	Sterimol/B1: 2.1774	Sterimol/B2: 2.87772	Sterimol/B3: 3.27934
Sterimol/B4: 4.69399	Sterimol/L: 10.5472

Surface and Volume Properties
Accessible surface: 323.419	Positive charged surface: 189.851	Negative charged surface: 133.568	Volume: 138.375
Hydrophobic surface: 104.467	Hydrophilic surface: 218.952

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

MMs02229229
NCID-ZINC01568320