MMsINC Database Search


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MMsINC code: MMs00020515

Type: Neutral
Formula: C₈H₁₁N₃S

SMILES:

S=C(NCc1ccccc1)NN

InChI:

InChI=1/C8H11N3S/c9-11-8(12)10-6-7-4-2-1-3-5-7/h1-5H,6,9H2,(H2,10,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.7909 kcal/mol

Physical Properties
Molecular Weight: 181.263 g/mol	logS: -2.49322	SlogP: 0.7908	Reactive groups: 0

Topological Properties
Globularity: 0.149861	Sterimol/B1: 2.90122	Sterimol/B2: 3.47862	Sterimol/B3: 3.85323
Sterimol/B4: 5.14832	Sterimol/L: 11.8249

Surface and Volume Properties
Accessible surface: 393.331	Positive charged surface: 217.472	Negative charged surface: 175.859	Volume: 173.375
Hydrophobic surface: 213.081	Hydrophilic surface: 180.25

Pharmacophoric Properties
Hydrogen bond donors: 3	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.