MMsINC Database Search


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MMsINC code: MMs00157764

Type: Neutral
Formula: C₉H₇N₃OS

SMILES:

s1ccnc1NC(=O)c1ncccc1

InChI:

InChI=1/C9H7N3OS/c13-8(7-3-1-2-4-10-7)12-9-11-5-6-14-9/h1-6H,(H,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6791 kcal/mol

Physical Properties
Molecular Weight: 205.241 g/mol	logS: -1.72102	SlogP: 1.7904	Reactive groups: 0

Topological Properties
Globularity: 2.55916e-07	Sterimol/B1: 2.17699	Sterimol/B2: 2.19301	Sterimol/B3: 2.81375
Sterimol/B4: 4.84251	Sterimol/L: 13.6003

Surface and Volume Properties
Accessible surface: 388.993	Positive charged surface: 232.987	Negative charged surface: 156.005	Volume: 178.5
Hydrophobic surface: 300.958	Hydrophilic surface: 88.035

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.