MMsINC Database Search


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MMsINC code: MMs00042374

Type: Neutral
Formula: C₉H₉N₅S

SMILES:

S(C)c1nc(nc(n1)N)-c1ncccc1

InChI:

InChI=1/C9H9N5S/c1-15-9-13-7(12-8(10)14-9)6-4-2-3-5-11-6/h2-5H,1H3,(H2,10,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-17.2337 kcal/mol

Physical Properties
Molecular Weight: 219.272 g/mol	logS: -3.79228	SlogP: 1.2377	Reactive groups: 0

Topological Properties
Globularity: 0.00603617	Sterimol/B1: 2.37498	Sterimol/B2: 2.37513	Sterimol/B3: 3.0382
Sterimol/B4: 6.1627	Sterimol/L: 13.8192

Surface and Volume Properties
Accessible surface: 426.682	Positive charged surface: 267.386	Negative charged surface: 159.296	Volume: 197.25
Hydrophobic surface: 241.231	Hydrophilic surface: 185.451

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.