MMsINC Database Search


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MMsINC code: MMs01387015

Type: Neutral
Formula: C₁₀H₉N₃OS

SMILES:

s1c(cnc1NC(=O)c1ncccc1)C

InChI:

InChI=1/C10H9N3OS/c1-7-6-12-10(15-7)13-9(14)8-4-2-3-5-11-8/h2-6H,1H3,(H,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.952 kcal/mol

Physical Properties
Molecular Weight: 219.268 g/mol	logS: -2.03441	SlogP: 2.09882	Reactive groups: 0

Topological Properties
Globularity: 0.00445836	Sterimol/B1: 2.19255	Sterimol/B2: 2.51212	Sterimol/B3: 3.58415
Sterimol/B4: 4.06968	Sterimol/L: 14.8211

Surface and Volume Properties
Accessible surface: 427.523	Positive charged surface: 263.594	Negative charged surface: 163.93	Volume: 196.625
Hydrophobic surface: 342.16	Hydrophilic surface: 85.363

Pharmacophoric Properties
Hydrogen bond donors: 1	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.