MMsINC Database Search


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MMsINC code: MMs00083224

Type: Neutral
Formula: C₁₅H₁₈N₄S

SMILES:

s1c2c(ncnc2N(CC)CC)c2c1nc(cc2C)C

InChI:

InChI=1/C15H18N4S/c1-5-19(6-2)14-13-12(16-8-17-14)11-9(3)7-10(4)18-15(11)20-13/h7-8H,5-6H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2032 kcal/mol

Physical Properties
Molecular Weight: 286.403 g/mol	logS: -4.79041	SlogP: 3.70254	Reactive groups: 0

Topological Properties
Globularity: 0.103495	Sterimol/B1: 2.39234	Sterimol/B2: 3.4008	Sterimol/B3: 6.11352
Sterimol/B4: 6.49363	Sterimol/L: 14.4682

Surface and Volume Properties
Accessible surface: 522.752	Positive charged surface: 361.98	Negative charged surface: 155.127	Volume: 282.25
Hydrophobic surface: 400.896	Hydrophilic surface: 121.856

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.