MMsINC Database Search


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MMsINC code: MMs01273257

Type: Neutral
Formula: C₉H₉N₃OS

SMILES:

S1CCN=C1NC(=O)c1ccncc1

InChI:

InChI=1/C9H9N3OS/c13-8(7-1-3-10-4-2-7)12-9-11-5-6-14-9/h1-4H,5-6H2,(H,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.5113 kcal/mol

Physical Properties
Molecular Weight: 207.257 g/mol	logS: -1.95163	SlogP: 0.9142	Reactive groups: 0

Topological Properties
Globularity: 0.0122651	Sterimol/B1: 2.38181	Sterimol/B2: 2.38229	Sterimol/B3: 2.51504
Sterimol/B4: 5.07433	Sterimol/L: 12.6964

Surface and Volume Properties
Accessible surface: 388.962	Positive charged surface: 274.387	Negative charged surface: 114.576	Volume: 185
Hydrophobic surface: 271.275	Hydrophilic surface: 117.687

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.