MMsINC Database Search


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MMsINC code: MMs00042203

Type: Neutral
Formula: C₁₀H₁₁N₃S

SMILES:

S=C1NN=C(N1CC)c1ccccc1

InChI:

InChI=1/C10H11N3S/c1-2-13-9(11-12-10(13)14)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5382 kcal/mol

Physical Properties
Molecular Weight: 205.285 g/mol	logS: -3.38968	SlogP: 1.5582	Reactive groups: 0

Topological Properties
Globularity: 0.0491947	Sterimol/B1: 2.25762	Sterimol/B2: 2.53114	Sterimol/B3: 3.42598
Sterimol/B4: 6.40549	Sterimol/L: 12.6393

Surface and Volume Properties
Accessible surface: 392.265	Positive charged surface: 206.763	Negative charged surface: 185.503	Volume: 195.875
Hydrophobic surface: 237.883	Hydrophilic surface: 154.382

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.