MMsINC Database Search


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MMsINC code: MMs02163401

Type: Neutral
Formula: C₁₈H₁₈N₅S+

SMILES:

s1cc(c2c1ncnc2NCCCn1cc[nH+]c1)-c1ccccc1

InChI:

InChI=1/C18H17N5S/c1-2-5-14(6-3-1)15-11-24-18-16(15)17(21-12-22-18)20-7-4-9-23-10-8-19-13-23/h1-3,5-6,8,10-13H,4,7,9H2,(H,20,21,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.8051 kcal/mol

Physical Properties
Molecular Weight: 336.443 g/mol	logS: -5.55672	SlogP: 3.7425	Reactive groups: 0

Topological Properties
Globularity: 0.0863058	Sterimol/B1: 2.33864	Sterimol/B2: 3.60139	Sterimol/B3: 3.79894
Sterimol/B4: 9.98443	Sterimol/L: 15.883

Surface and Volume Properties
Accessible surface: 597.245	Positive charged surface: 438.703	Negative charged surface: 154.87	Volume: 324.125
Hydrophobic surface: 409.931	Hydrophilic surface: 187.314

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

MMs02163402
MAYBRIDGE-ZINC04299607