MMsINC Database Search


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MMsINC code: MMs02750587

Type: Neutral
Formula: C₁₅H₁₆N₄OS

SMILES:

S1C(C)C(=O)N(C1c1cccnc1)c1nc(cc(n1)C)C

InChI:

InChI=1/C15H16N4OS/c1-9-7-10(2)18-15(17-9)19-13(20)11(3)21-14(19)12-5-4-6-16-8-12/h4-8,11,14H,1-3H3/t11-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9333 kcal/mol

Physical Properties
Molecular Weight: 300.386 g/mol	logS: -3.47078	SlogP: 2.75104	Reactive groups: 0

Topological Properties
Globularity: 0.139155	Sterimol/B1: 2.83519	Sterimol/B2: 4.40653	Sterimol/B3: 6.04824
Sterimol/B4: 6.49507	Sterimol/L: 12.8426

Surface and Volume Properties
Accessible surface: 508.222	Positive charged surface: 331.658	Negative charged surface: 176.564	Volume: 281.125
Hydrophobic surface: 402.046	Hydrophilic surface: 106.176

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.