MMsINC Database Search


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MMsINC code: MMs00502138

Type: Neutral
Formula: C₁₃H₁₃N₅OS

SMILES:

Sc1nc2c(ncnc2N)n1CCOc1ccccc1

InChI:

InChI=1/C13H13N5OS/c14-11-10-12(16-8-15-11)18(13(20)17-10)6-7-19-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,17,20)(H2,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8784 kcal/mol

Physical Properties
Molecular Weight: 287.347 g/mol	logS: -4.86253	SlogP: 2.0426	Reactive groups: 0

Topological Properties
Globularity: 0.0993708	Sterimol/B1: 3.12527	Sterimol/B2: 4.03353	Sterimol/B3: 4.76266
Sterimol/B4: 6.38689	Sterimol/L: 15.7071

Surface and Volume Properties
Accessible surface: 522.005	Positive charged surface: 325.443	Negative charged surface: 196.563	Volume: 259.625
Hydrophobic surface: 299.516	Hydrophilic surface: 222.489

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.