MMsINC Database Search


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MMsINC code: MMs02032925

Type: Neutral
Formula: C₁₂H₁₃N₃OS

SMILES:

S(C)C1=NC(=O)C=C(N)N1c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0504 kcal/mol

Physical Properties
Molecular Weight: 247.322 g/mol	logS: -3.95235	SlogP: 1.86072	Reactive groups: 0

Topological Properties
Globularity: 0.10896	Sterimol/B1: 3.62257	Sterimol/B2: 3.62323	Sterimol/B3: 5.14385
Sterimol/B4: 5.58232	Sterimol/L: 13.247

Surface and Volume Properties
Accessible surface: 457.478	Positive charged surface: 270.558	Negative charged surface: 186.92	Volume: 233.375
Hydrophobic surface: 313.072	Hydrophilic surface: 144.406

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.