MMsINC Database Search


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MMsINC code: MMs02680757

Type: Neutral
Formula: C₁₅H₁₆N₄S

SMILES:

S(CC(C)C)c1ncnc2n(ncc12)-c1ccccc1

InChI:

InChI=1/C15H16N4S/c1-11(2)9-20-15-13-8-18-19(14(13)16-10-17-15)12-6-4-3-5-7-12/h3-8,10-11H,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3361 kcal/mol

Physical Properties
Molecular Weight: 284.387 g/mol	logS: -5.11624	SlogP: 3.5636	Reactive groups: 0

Topological Properties
Globularity: 0.0270516	Sterimol/B1: 2.45714	Sterimol/B2: 3.73671	Sterimol/B3: 3.89749
Sterimol/B4: 5.17369	Sterimol/L: 17.6395

Surface and Volume Properties
Accessible surface: 531.19	Positive charged surface: 345.666	Negative charged surface: 180.943	Volume: 275.5
Hydrophobic surface: 404.61	Hydrophilic surface: 126.58

Pharmacophoric Properties
Hydrogen bond donors: 0	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.