MMsINC Database Search


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MMsINC code: MMs02328804

Type: Neutral
Formula: C₇H₉N₅S

SMILES:

S=C1N=CNc2n(cnc12)CCN

InChI:

InChI=1/C7H9N5S/c8-1-2-12-4-11-5-6(12)9-3-10-7(5)13/h3-4H,1-2,8H2,(H,9,10,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3982 kcal/mol

Physical Properties
Molecular Weight: 195.25 g/mol	logS: -1.99478	SlogP: 0.2375	Reactive groups: 0

Topological Properties
Globularity: 0.0698026	Sterimol/B1: 2.54228	Sterimol/B2: 2.79271	Sterimol/B3: 3.14268
Sterimol/B4: 6.09756	Sterimol/L: 12.4946

Surface and Volume Properties
Accessible surface: 377.651	Positive charged surface: 251.494	Negative charged surface: 126.158	Volume: 173.875
Hydrophobic surface: 153.004	Hydrophilic surface: 224.647

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02328805
NCID-ZINC01698527