MMsINC Database Search


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MMsINC code: MMs02100784

Type: Neutral
Formula: C₉H₉N₃S

SMILES:

S=C(Nc1cc2[nH]ccc2cc1)N

InChI:

InChI=1/C9H9N3S/c10-9(13)12-7-2-1-6-3-4-11-8(6)5-7/h1-5,11H,(H3,10,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1401 kcal/mol

Physical Properties
Molecular Weight: 191.258 g/mol	logS: -2.85915	SlogP: 1.8234	Reactive groups: 0

Topological Properties
Globularity: 0.0231974	Sterimol/B1: 2.43537	Sterimol/B2: 2.58208	Sterimol/B3: 3.33121
Sterimol/B4: 5.84439	Sterimol/L: 12.1634

Surface and Volume Properties
Accessible surface: 379.145	Positive charged surface: 205.56	Negative charged surface: 168.175	Volume: 176.125
Hydrophobic surface: 176.006	Hydrophilic surface: 203.139

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