MMsINC Database Search


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MMsINC code: MMs02076728

Type: Neutral
Formula: C₁₂H₁₃N₃OS

SMILES:

S(Cc1ncccc1)C=1NC(=O)C=C(N=1)CC

InChI:

InChI=1/C12H13N3OS/c1-2-9-7-11(16)15-12(14-9)17-8-10-5-3-4-6-13-10/h3-7H,2,8H2,1H3,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.32399 kcal/mol

Physical Properties
Molecular Weight: 247.322 g/mol	logS: -2.88505	SlogP: 2.3609	Reactive groups: 0

Topological Properties
Globularity: 0.0712701	Sterimol/B1: 2.46266	Sterimol/B2: 3.26857	Sterimol/B3: 3.96337
Sterimol/B4: 7.20122	Sterimol/L: 14.2792

Surface and Volume Properties
Accessible surface: 478.43	Positive charged surface: 296.816	Negative charged surface: 181.614	Volume: 232.875
Hydrophobic surface: 315.482	Hydrophilic surface: 162.948

Pharmacophoric Properties
Hydrogen bond donors: 1	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.