MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02657111

Type: Neutral
Formula: C₁₀H₁₀N₄S

SMILES:

S=C(N)\C(=C\Nc1ncc(cc1)C)\C#N

InChI:

InChI=1/C10H10N4S/c1-7-2-3-9(13-5-7)14-6-8(4-11)10(12)15/h2-3,5-6H,1H3,(H2,12,15)(H,13,14)/b8-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2125 kcal/mol

Physical Properties
Molecular Weight: 218.284 g/mol	logS: -2.38641	SlogP: 1.4955	Reactive groups: 0

Topological Properties
Globularity: 0.00504574	Sterimol/B1: 2.33626	Sterimol/B2: 2.51216	Sterimol/B3: 4.4939
Sterimol/B4: 4.95208	Sterimol/L: 14.0709

Surface and Volume Properties
Accessible surface: 433.719	Positive charged surface: 225.847	Negative charged surface: 207.872	Volume: 204.625
Hydrophobic surface: 204.446	Hydrophilic surface: 229.273

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.