MMsINC Database Search


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MMsINC code: MMs02689289

Type: Neutral
Formula: C₉H₉N₃S

SMILES:

s1cc(nc1Nc1ncccc1)C

InChI:

InChI=1/C9H9N3S/c1-7-6-13-9(11-7)12-8-4-2-3-5-10-8/h2-6H,1H3,(H,10,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.7921 kcal/mol

Physical Properties
Molecular Weight: 191.258 g/mol	logS: -1.84308	SlogP: 2.59012	Reactive groups: 0

Topological Properties
Globularity: 0.00724118	Sterimol/B1: 2.3512	Sterimol/B2: 2.5274	Sterimol/B3: 3.46482
Sterimol/B4: 4.38568	Sterimol/L: 12.9912

Surface and Volume Properties
Accessible surface: 390.736	Positive charged surface: 237.547	Negative charged surface: 153.189	Volume: 177.375
Hydrophobic surface: 330.021	Hydrophilic surface: 60.715

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.