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MMsINC code: MMs02237405

Type: Neutral
Formula: C₇H₁₀N₅S+

SMILES:

S(CC)c1nc(N)c2[nH]c[nH+]c2n1

InChI:

InChI=1/C7H9N5S/c1-2-13-7-11-5(8)4-6(12-7)10-3-9-4/h3H,2H2,1H3,(H3,8,9,10,11,12)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-7.49763 kcal/mol

Physical Properties
Molecular Weight: 196.258 g/mol	logS: -3.43004	SlogP: 0.4662	Reactive groups: 0

Topological Properties
Globularity: 0.0140252	Sterimol/B1: 2.37753	Sterimol/B2: 2.37782	Sterimol/B3: 3.64747
Sterimol/B4: 4.81516	Sterimol/L: 13.2093

Surface and Volume Properties
Accessible surface: 392.936	Positive charged surface: 298.645	Negative charged surface: 94.2906	Volume: 177.375
Hydrophobic surface: 120.098	Hydrophilic surface: 272.838

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 3
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

MMs02237406
NCID-ZINC01579624