MMsINC Database Search


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MMsINC code: MMs01389667

Type: Neutral
Formula: C₁₂H₁₅N₃S

SMILES:

s1cc(nc1N)-c1cc(n(CC=C)c1C)C

InChI:

InChI=1/C12H15N3S/c1-4-5-15-8(2)6-10(9(15)3)11-7-16-12(13)14-11/h4,6-7H,1,5H2,2-3H3,(H2,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.8147 kcal/mol

Physical Properties
Molecular Weight: 233.339 g/mol	logS: -2.43255	SlogP: 3.26304	Reactive groups: 0

Topological Properties
Globularity: 0.0559799	Sterimol/B1: 2.48845	Sterimol/B2: 2.91416	Sterimol/B3: 3.36134
Sterimol/B4: 7.03253	Sterimol/L: 12.7235

Surface and Volume Properties
Accessible surface: 456.663	Positive charged surface: 262.128	Negative charged surface: 188.97	Volume: 233.125
Hydrophobic surface: 303.96	Hydrophilic surface: 152.703

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