MMsINC Database Search


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MMsINC code: MMs01224533

Type: Neutral
Formula: C₉H₁₁N₃O₂S

SMILES:

S=C(NC)NNC(=O)c1ccccc1O

InChI:

InChI=1/C9H11N3O2S/c1-10-9(15)12-11-8(14)6-4-2-3-5-7(6)13/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)=55.646 kcal/mol

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

Topological Properties
Globularity: 0.00795343	Sterimol/B1: 2.36751	Sterimol/B2: 2.44409	Sterimol/B3: 3.42085
Sterimol/B4: 5.27323	Sterimol/L: 13.3779

Surface and Volume Properties
Accessible surface: 433.629	Positive charged surface: 250.686	Negative charged surface: 182.942	Volume: 200.125
Hydrophobic surface: 243.495	Hydrophilic surface: 190.134

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.