MMsINC Database Search


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MMsINC code: MMs02614059

Type: Neutral
Formula: C₁₄H₁₆N₅S+

SMILES:

s1cccc1-c1cnc(nc1)NCCCn1cc[nH+]c1

InChI:

InChI=1/C14H15N5S/c1-3-13(20-8-1)12-9-17-14(18-10-12)16-4-2-6-19-7-5-15-11-19/h1,3,5,7-11H,2,4,6H2,(H,16,17,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.07279 kcal/mol

Physical Properties
Molecular Weight: 286.383 g/mol	logS: -3.20482	SlogP: 2.5893	Reactive groups: 0

Topological Properties
Globularity: 0.0258612	Sterimol/B1: 2.52924	Sterimol/B2: 3.32741	Sterimol/B3: 3.81846
Sterimol/B4: 4.72284	Sterimol/L: 19.4663

Surface and Volume Properties
Accessible surface: 549.371	Positive charged surface: 415.023	Negative charged surface: 134.348	Volume: 276.875
Hydrophobic surface: 385.063	Hydrophilic surface: 164.308

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02614060
PEAKDALE-ZINC01736372