MMsINC Database Search


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MMsINC code: MMs02331465

Type: Neutral
Formula: C₉H₁₃N₃S

SMILES:

S(C)c1ccccc1N=NN(C)C

InChI:

InChI=1/C9H13N3S/c1-12(2)11-10-8-6-4-5-7-9(8)13-3/h4-7H,1-3H3/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5492 kcal/mol

Physical Properties
Molecular Weight: 195.29 g/mol	logS: -2.24809	SlogP: 2.9688	Reactive groups: 0

Topological Properties
Globularity: 0.0191106	Sterimol/B1: 2.38411	Sterimol/B2: 2.51399	Sterimol/B3: 3.23506
Sterimol/B4: 6.83868	Sterimol/L: 12.0599

Surface and Volume Properties
Accessible surface: 422.695	Positive charged surface: 285.739	Negative charged surface: 136.956	Volume: 197.75
Hydrophobic surface: 387.824	Hydrophilic surface: 34.871

Pharmacophoric Properties
Hydrogen bond donors: 0	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.