MMsINC Database Search


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MMsINC code: MMs00606152

Type: Neutral
Formula: C₉H₉N₃OS

SMILES:

S(C)C1=Nc2c(cccc2)C(=O)N1N

InChI:

InChI=1/C9H9N3OS/c1-14-9-11-7-5-3-2-4-6(7)8(13)12(9)10/h2-5H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5215 kcal/mol

Physical Properties
Molecular Weight: 207.257 g/mol	logS: -3.21922	SlogP: 1.3666	Reactive groups: 0

Topological Properties
Globularity: 0.0139972	Sterimol/B1: 2.35379	Sterimol/B2: 2.35846	Sterimol/B3: 2.39069
Sterimol/B4: 6.56745	Sterimol/L: 11.7113

Surface and Volume Properties
Accessible surface: 384.411	Positive charged surface: 212.113	Negative charged surface: 172.298	Volume: 184.75
Hydrophobic surface: 242.319	Hydrophilic surface: 142.092

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.