MMsINC Database Search


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MMsINC code: MMs01251248

Type: Neutral
Formula: C₁₅H₁₅N₄S+

SMILES:

S=C(Nc1ccccc1)NCc1[nH+]c2n(c1)C=CC=C2

InChI:

InChI=1/C15H14N4S/c20-15(18-12-6-2-1-3-7-12)16-10-13-11-19-9-5-4-8-14(19)17-13/h1-9,11H,10H2,(H2,16,18,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8472 kcal/mol

Physical Properties
Molecular Weight: 283.379 g/mol	logS: -3.7721	SlogP: 2.5527	Reactive groups: 0

Topological Properties
Globularity: 0.0396083	Sterimol/B1: 2.90949	Sterimol/B2: 3.57728	Sterimol/B3: 4.36858
Sterimol/B4: 5.3665	Sterimol/L: 17.6154

Surface and Volume Properties
Accessible surface: 547.815	Positive charged surface: 344.896	Negative charged surface: 202.919	Volume: 275.5
Hydrophobic surface: 380.17	Hydrophilic surface: 167.645

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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

MMs01251249
ENAMINE-ZINC02456208