MMsINC Database Search


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MMsINC code: MMs00833290

Type: Neutral
Formula: C₁₅H₁₅N₃S

SMILES:

s1c2ncnc(Nc3ccc(cc3C)C)c2cc1C

InChI:

InChI=1/C15H15N3S/c1-9-4-5-13(10(2)6-9)18-14-12-7-11(3)19-15(12)17-8-16-14/h4-8H,1-3H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8422 kcal/mol

Physical Properties
Molecular Weight: 269.372 g/mol	logS: -5.43203	SlogP: 4.36016	Reactive groups: 0

Topological Properties
Globularity: 0.0272369	Sterimol/B1: 2.33981	Sterimol/B2: 3.05822	Sterimol/B3: 4.90495
Sterimol/B4: 5.2302	Sterimol/L: 15.3846

Surface and Volume Properties
Accessible surface: 501.319	Positive charged surface: 292.3	Negative charged surface: 203.619	Volume: 262.125
Hydrophobic surface: 432.716	Hydrophilic surface: 68.603

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.