MMsINC Database Search


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MMsINC code: MMs01285847

Type: Neutral
Formula: C₁₃H₁₁N₃S

SMILES:

s1c2ncnc(NCc3ccccc3)c2cc1

InChI:

InChI=1/C13H11N3S/c1-2-4-10(5-3-1)8-14-12-11-6-7-17-13(11)16-9-15-12/h1-7,9H,8H2,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.9188 kcal/mol

Physical Properties
Molecular Weight: 241.318 g/mol	logS: -4.42829	SlogP: 3.5698	Reactive groups: 0

Topological Properties
Globularity: 0.0889541	Sterimol/B1: 3.61719	Sterimol/B2: 3.6181	Sterimol/B3: 4.33984
Sterimol/B4: 5.46047	Sterimol/L: 14.2885

Surface and Volume Properties
Accessible surface: 464.679	Positive charged surface: 249.966	Negative charged surface: 209.314	Volume: 229.625
Hydrophobic surface: 377.778	Hydrophilic surface: 86.901

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.