MMsINC Database Search


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MMsINC code: MMs02271257

Type: Neutral
Formula: C₁₃H₁₆N₃S+

SMILES:

S=C1N2CC3[NH+](CCC3)Cc3c2c(N1)ccc3

InChI:

InChI=1/C13H15N3S/c17-13-14-11-5-1-3-9-7-15-6-2-4-10(15)8-16(13)12(9)11/h1,3,5,10H,2,4,6-8H2,(H,14,17)/p+1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1619 kcal/mol

Physical Properties
Molecular Weight: 246.358 g/mol	logS: -3.50242	SlogP: 1.0307	Reactive groups: 0

Topological Properties
Globularity: 0.0665822	Sterimol/B1: 2.89872	Sterimol/B2: 2.96328	Sterimol/B3: 3.03642
Sterimol/B4: 8.20269	Sterimol/L: 12.5538

Surface and Volume Properties
Accessible surface: 438.922	Positive charged surface: 294.721	Negative charged surface: 144.201	Volume: 238.125
Hydrophobic surface: 315.261	Hydrophilic surface: 123.661

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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

MMs02271258
NCID-ZINC01624136