MMsINC Database Search


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MMsINC code: MMs00532167

Type: Neutral
Formula: C₈H₇N₅OS

SMILES:

Sc1nc2c(n1CCC#N)N=CNC2=O

InChI:

InChI=1/C8H7N5OS/c9-2-1-3-13-6-5(12-8(13)15)7(14)11-4-10-6/h4H,1,3H2,(H,12,15)(H,10,11,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.6324 kcal/mol

Physical Properties
Molecular Weight: 221.244 g/mol	logS: -2.92915	SlogP: 0.755084	Reactive groups: 0

Topological Properties
Globularity: 0.0671727	Sterimol/B1: 2.4401	Sterimol/B2: 2.4861	Sterimol/B3: 3.22198
Sterimol/B4: 6.70925	Sterimol/L: 12.1958

Surface and Volume Properties
Accessible surface: 401.316	Positive charged surface: 233.882	Negative charged surface: 167.434	Volume: 185.625
Hydrophobic surface: 127.714	Hydrophilic surface: 273.602

Pharmacophoric Properties
Hydrogen bond donors: 1	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.