MMsINC Database Search


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MMsINC code: MMs00398844

Type: Neutral
Formula: C₁₄H₁₁N₄S+

SMILES:

S(CC#N)c1ncccc1-c1[nH+]c2c([nH]1)cccc2

InChI:

InChI=1/C14H10N4S/c15-7-9-19-14-10(4-3-8-16-14)13-17-11-5-1-2-6-12(11)18-13/h1-6,8H,9H2,(H,17,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.1903 kcal/mol

Physical Properties
Molecular Weight: 267.336 g/mol	logS: -4.91774	SlogP: 2.65968	Reactive groups: 0

Topological Properties
Globularity: 0.0432685	Sterimol/B1: 2.47593	Sterimol/B2: 3.31137	Sterimol/B3: 5.44794
Sterimol/B4: 6.61114	Sterimol/L: 13.4708

Surface and Volume Properties
Accessible surface: 494.773	Positive charged surface: 308.107	Negative charged surface: 186.666	Volume: 250.875
Hydrophobic surface: 317.575	Hydrophilic surface: 177.198

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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

MMs00398845
ASINEX-ZINC04898775