MMsINC Database Search


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MMsINC code: MMs01075046

Type: Neutral
Formula: C₁₂H₉N₃S

SMILES:

S1c2c(N(CC)C1=C(C#N)C#N)cccc2

InChI:

InChI=1/C12H9N3S/c1-2-15-10-5-3-4-6-11(10)16-12(15)9(7-13)8-14/h3-6H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8736 kcal/mol

Physical Properties
Molecular Weight: 227.291 g/mol	logS: -3.60569	SlogP: 2.87737	Reactive groups: 0

Topological Properties
Globularity: 0.0516277	Sterimol/B1: 2.11319	Sterimol/B2: 2.42637	Sterimol/B3: 3.43483
Sterimol/B4: 7.48795	Sterimol/L: 12.2372

Surface and Volume Properties
Accessible surface: 413.35	Positive charged surface: 207.626	Negative charged surface: 205.724	Volume: 213.375
Hydrophobic surface: 215.08	Hydrophilic surface: 198.27

Pharmacophoric Properties
Hydrogen bond donors: 0	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.