MMsINC Database Search


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MMsINC code: MMs00112082

Type: Neutral
Formula: C₉H₉N₃S

SMILES:

S=C1NC(=NN1)c1ccccc1C

InChI:

InChI=1/C9H9N3S/c1-6-4-2-3-5-7(6)8-10-9(13)12-11-8/h2-5H,1H3,(H2,10,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6518 kcal/mol

Physical Properties
Molecular Weight: 191.258 g/mol	logS: -3.64238	SlogP: 1.13432	Reactive groups: 0

Topological Properties
Globularity: 0.012748	Sterimol/B1: 2.18002	Sterimol/B2: 2.40472	Sterimol/B3: 2.50224
Sterimol/B4: 6.4084	Sterimol/L: 12.7582

Surface and Volume Properties
Accessible surface: 376.29	Positive charged surface: 187.883	Negative charged surface: 188.407	Volume: 175.75
Hydrophobic surface: 218.608	Hydrophilic surface: 157.682

Pharmacophoric Properties
Hydrogen bond donors: 2	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.