MMsINC Database Search


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MMsINC code: MMs01671971

Type: Neutral
Formula: C₁₆H₁₆N₄S

SMILES:

s1c2CCCCc2c2c1nc(nc2NC)-c1cccnc1

InChI:

InChI=1/C16H16N4S/c1-17-15-13-11-6-2-3-7-12(11)21-16(13)20-14(19-15)10-5-4-8-18-9-10/h4-5,8-9H,2-3,6-7H2,1H3,(H,17,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3179 kcal/mol

Physical Properties
Molecular Weight: 296.398 g/mol	logS: -5.17672	SlogP: 3.67374	Reactive groups: 0

Topological Properties
Globularity: 0.01821	Sterimol/B1: 2.36349	Sterimol/B2: 2.94594	Sterimol/B3: 2.95332
Sterimol/B4: 8.35476	Sterimol/L: 16.1877

Surface and Volume Properties
Accessible surface: 515.455	Positive charged surface: 371.279	Negative charged surface: 133.18	Volume: 279.75
Hydrophobic surface: 457.037	Hydrophilic surface: 58.418

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.