MMsINC Database Search


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MMsINC code: MMs00503142

Type: Neutral
Formula: C₁₁H₁₅N₃OS

SMILES:

S=C(N\N=C(\CCc1ccc(O)cc1)/C)N

InChI:

InChI=1/C11H15N3OS/c1-8(13-14-11(12)16)2-3-9-4-6-10(15)7-5-9/h4-7,15H,2-3H2,1H3,(H3,12,14,16)/b13-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.1178 kcal/mol

Physical Properties
Molecular Weight: 237.327 g/mol	logS: -2.45856	SlogP: 1.53387	Reactive groups: 0

Topological Properties
Globularity: 0.033762	Sterimol/B1: 2.03815	Sterimol/B2: 2.63565	Sterimol/B3: 2.9642
Sterimol/B4: 8.65268	Sterimol/L: 14.0054

Surface and Volume Properties
Accessible surface: 470.082	Positive charged surface: 263.546	Negative charged surface: 206.537	Volume: 229.875
Hydrophobic surface: 264.924	Hydrophilic surface: 205.158

Pharmacophoric Properties
Hydrogen bond donors: 3	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.