MMsINC Database Search


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MMsINC code: MMs02291529

Type: Neutral
Formula: C₇H₈N₄OS

SMILES:

S(CC)C1=NC(=O)Nc2nc[nH]c12

InChI:

InChI=1/C7H8N4OS/c1-2-13-6-4-5(9-3-8-4)10-7(12)11-6/h3H,2H2,1H3,(H2,8,9,10,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-21.7235 kcal/mol

Physical Properties
Molecular Weight: 196.234 g/mol	logS: -2.6349	SlogP: 1.4549	Reactive groups: 0

Topological Properties
Globularity: 0.0195142	Sterimol/B1: 2.37455	Sterimol/B2: 2.376	Sterimol/B3: 3.37046
Sterimol/B4: 5.69018	Sterimol/L: 11.749

Surface and Volume Properties
Accessible surface: 375.668	Positive charged surface: 249.957	Negative charged surface: 125.711	Volume: 169
Hydrophobic surface: 159.925	Hydrophilic surface: 215.743

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.