MMsINC Database Search


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MMsINC code: MMs02900818

Type: Neutral
Formula: C₁₃H₁₅N₃OS

SMILES:

S1C(C)C(C)=C(C(=O)NCc2cccnc2)C1=N

InChI:

InChI=1/C13H15N3OS/c1-8-9(2)18-12(14)11(8)13(17)16-7-10-4-3-5-15-6-10/h3-6,9,14H,7H2,1-2H3,(H,16,17)/b14-12-/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.6037 kcal/mol

Physical Properties
Molecular Weight: 261.349 g/mol	logS: -2.86123	SlogP: 2.39327	Reactive groups: 0

Topological Properties
Globularity: 0.0877952	Sterimol/B1: 2.09596	Sterimol/B2: 3.70587	Sterimol/B3: 3.75116
Sterimol/B4: 7.04304	Sterimol/L: 14.703

Surface and Volume Properties
Accessible surface: 491.969	Positive charged surface: 309.439	Negative charged surface: 182.53	Volume: 249.5
Hydrophobic surface: 307.668	Hydrophilic surface: 184.301

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02900819
PUBCHEM-ZINC02558506