MMsINC Database Search


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MMsINC code: MMs00084213

Type: Neutral
Formula: C₉H₁₁N₃O₂S

SMILES:

S=C(NC)NNC(=O)c1ccc(O)cc1

InChI:

InChI=1/C9H11N3O2S/c1-10-9(15)12-11-8(14)6-2-4-7(13)5-3-6/h2-5,13H,1H3,(H,11,14)(H2,10,12,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6556 kcal/mol

Physical Properties
Molecular Weight: 225.272 g/mol	logS: -2.32984	SlogP: 0.1309	Reactive groups: 0

Topological Properties
Globularity: 0.00740148	Sterimol/B1: 2.3584	Sterimol/B2: 2.41571	Sterimol/B3: 2.74244
Sterimol/B4: 5.63107	Sterimol/L: 13.9571

Surface and Volume Properties
Accessible surface: 436.954	Positive charged surface: 247.356	Negative charged surface: 189.598	Volume: 199.75
Hydrophobic surface: 231.713	Hydrophilic surface: 205.241

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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.