MMsINC Database Search


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MMsINC code: MMs01604637

Type: Tautomer
Formula: C₁₇H₁₃N₃S

SMILES:

S(CC#N)c1ncc(n1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C17H13N3S/c18-11-12-21-17-19-13-16(14-7-3-1-4-8-14)20(17)15-9-5-2-6-10-15/h1-10,13H,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5806 kcal/mol

Physical Properties
Molecular Weight: 291.378 g/mol	logS: -6.10266	SlogP: 4.15498	Reactive groups: 0

Topological Properties
Globularity: 0.077374	Sterimol/B1: 3.13318	Sterimol/B2: 3.85356	Sterimol/B3: 3.97061
Sterimol/B4: 7.30701	Sterimol/L: 16.0213

Surface and Volume Properties
Accessible surface: 525.547	Positive charged surface: 298.4	Negative charged surface: 227.146	Volume: 284
Hydrophobic surface: 390.987	Hydrophilic surface: 134.56

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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Parent related molecule:

MMs01604636
ENAMINE-ZINC05263302