MMsINC Database Search


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MMsINC code: MMs00435163

Type: Neutral
Formula: C₁₀H₉N₅S

SMILES:

S(CC#N)c1nnc(n1C)-c1cccnc1

InChI:

InChI=1/C10H9N5S/c1-15-9(8-3-2-5-12-7-8)13-14-10(15)16-6-4-11/h2-3,5,7H,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.9952 kcal/mol

Physical Properties
Molecular Weight: 231.283 g/mol	logS: -3.30542	SlogP: 1.85198	Reactive groups: 0

Topological Properties
Globularity: 0.0149728	Sterimol/B1: 2.00867	Sterimol/B2: 2.10962	Sterimol/B3: 2.78138
Sterimol/B4: 5.99834	Sterimol/L: 15.9545

Surface and Volume Properties
Accessible surface: 428.691	Positive charged surface: 271.896	Negative charged surface: 156.795	Volume: 211.75
Hydrophobic surface: 250.186	Hydrophilic surface: 178.505

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.