MMsINC Database Search


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MMsINC code: MMs01430530

Type: Neutral
Formula: C₁₅H₁₁N₃S

SMILES:

s1c2ncnc(NCC#C)c2cc1-c1ccccc1

InChI:

InChI=1/C15H11N3S/c1-2-8-16-14-12-9-13(11-6-4-3-5-7-11)19-15(12)18-10-17-14/h1,3-7,9-10H,8H2,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3764 kcal/mol

Physical Properties
Molecular Weight: 265.34 g/mol	logS: -5.97422	SlogP: 3.40341	Reactive groups: 0

Topological Properties
Globularity: 0.00412416	Sterimol/B1: 2.37353	Sterimol/B2: 2.37658	Sterimol/B3: 2.52515
Sterimol/B4: 8.75441	Sterimol/L: 14.227

Surface and Volume Properties
Accessible surface: 508.984	Positive charged surface: 249.027	Negative charged surface: 254.421	Volume: 254.75
Hydrophobic surface: 393.325	Hydrophilic surface: 115.659

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.