MMsINC Database Search


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MMsINC code: MMs00287735

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)=50.2992 kcal/mol

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

Topological Properties
Globularity: 0.0342619	Sterimol/B1: 2.89087	Sterimol/B2: 3.6404	Sterimol/B3: 4.29096
Sterimol/B4: 4.83798	Sterimol/L: 13.0736

Surface and Volume Properties
Accessible surface: 437.775	Positive charged surface: 227.707	Negative charged surface: 210.067	Volume: 205.375
Hydrophobic surface: 202.235	Hydrophilic surface: 235.54

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

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Ions/Tautomers related molecules: no related molecules available.