MMsINC Database Search


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MMsINC code: MMs01372877

Type: Neutral
Formula: C₁₅H₁₈N₄S

SMILES:

s1c2ncnc(NCc3n(C)c(cc3)C)c2c(C)c1C

InChI:

InChI=1/C15H18N4S/c1-9-5-6-12(19(9)4)7-16-14-13-10(2)11(3)20-15(13)18-8-17-14/h5-6,8H,7H2,1-4H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2054 kcal/mol

Physical Properties
Molecular Weight: 286.403 g/mol	logS: -3.70569	SlogP: 4.19276	Reactive groups: 0

Topological Properties
Globularity: 0.109245	Sterimol/B1: 3.25653	Sterimol/B2: 3.2823	Sterimol/B3: 4.87472
Sterimol/B4: 7.30377	Sterimol/L: 14.6644

Surface and Volume Properties
Accessible surface: 533.244	Positive charged surface: 338.267	Negative charged surface: 188.934	Volume: 280.625
Hydrophobic surface: 442.159	Hydrophilic surface: 91.085

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.