MMsINC Database Search


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MMsINC code: MMs00796466

Type: Neutral
Formula: C₁₀H₁₃N₃OS

SMILES:

S(\C(=N\N=C\c1cc(ccc1O)C)\N)C

InChI:

InChI=1/C10H13N3OS/c1-7-3-4-9(14)8(5-7)6-12-13-10(11)15-2/h3-6,14H,1-2H3,(H2,11,13)/b12-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5944 kcal/mol

Physical Properties
Molecular Weight: 223.3 g/mol	logS: -3.13082	SlogP: 1.71222	Reactive groups: 0

Topological Properties
Globularity: 0.0112886	Sterimol/B1: 2.38668	Sterimol/B2: 2.39049	Sterimol/B3: 2.50517
Sterimol/B4: 5.76764	Sterimol/L: 14.3043

Surface and Volume Properties
Accessible surface: 452.125	Positive charged surface: 278.858	Negative charged surface: 173.267	Volume: 214.625
Hydrophobic surface: 292.656	Hydrophilic surface: 159.469

Pharmacophoric Properties
Hydrogen bond donors: 2	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.