MMsINC Database Search


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MMsINC code: MMs00389746

Type: Neutral
Formula: C₁₅H₁₃N₅S

SMILES:

s1c2CCCc2c2c1ncnc2N\N=C\c1cccnc1

InChI:

InChI=1/C15H13N5S/c1-4-11-12(5-1)21-15-13(11)14(17-9-18-15)20-19-8-10-3-2-6-16-7-10/h2-3,6-9H,1,4-5H2,(H,17,18,20)/b19-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.814 kcal/mol

Physical Properties
Molecular Weight: 295.37 g/mol	logS: -3.80141	SlogP: 3.02094	Reactive groups: 0

Topological Properties
Globularity: 0.0102213	Sterimol/B1: 2.60408	Sterimol/B2: 2.88879	Sterimol/B3: 3.33252
Sterimol/B4: 7.40948	Sterimol/L: 16.303

Surface and Volume Properties
Accessible surface: 527.358	Positive charged surface: 364.598	Negative charged surface: 156.673	Volume: 271.375
Hydrophobic surface: 404.966	Hydrophilic surface: 122.392

Pharmacophoric Properties
Hydrogen bond donors: 1	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.