MMsINC Database Search


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MMsINC code: MMs02626989

Type: Neutral
Formula: C₁₅H₁₅N₅S

SMILES:

S=C(N)c1c2c(ncnc2N)n(c1)CCc1ccccc1

InChI:

InChI=1/C15H15N5S/c16-13-12-11(14(17)21)8-20(15(12)19-9-18-13)7-6-10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H2,17,21)(H2,16,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8902 kcal/mol

Physical Properties
Molecular Weight: 297.386 g/mol	logS: -4.87573	SlogP: 2.15677	Reactive groups: 0

Topological Properties
Globularity: 0.0323424	Sterimol/B1: 2.80778	Sterimol/B2: 4.32727	Sterimol/B3: 4.66337
Sterimol/B4: 5.75622	Sterimol/L: 15.3264

Surface and Volume Properties
Accessible surface: 538.027	Positive charged surface: 322.772	Negative charged surface: 210.923	Volume: 280.75
Hydrophobic surface: 290.875	Hydrophilic surface: 247.152

Pharmacophoric Properties
Hydrogen bond donors: 2	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.