MMsINC Database Search


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MMsINC code: MMs00091568

Type: Neutral
Formula: C₁₂H₁₁N₅S

SMILES:

Sc1nc2c(ncnc2N)n1Cc1ccccc1

InChI:

InChI=1/C12H11N5S/c13-10-9-11(15-7-14-10)17(12(18)16-9)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,16,18)(H2,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6183 kcal/mol

Physical Properties
Molecular Weight: 257.321 g/mol	logS: -4.78571	SlogP: 2.0119	Reactive groups: 0

Topological Properties
Globularity: 0.130713	Sterimol/B1: 2.19372	Sterimol/B2: 3.85354	Sterimol/B3: 4.97732
Sterimol/B4: 6.34829	Sterimol/L: 12.7411

Surface and Volume Properties
Accessible surface: 451.914	Positive charged surface: 278.178	Negative charged surface: 173.736	Volume: 232.25
Hydrophobic surface: 236.006	Hydrophilic surface: 215.908

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.