MMsINC Database Search


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MMsINC code: MMs02115397

Type: Neutral
Formula: C₁₀H₁₃N₃S+2

SMILES:

s1cccc1C1[NH2+]CCc2[nH]c[nH+]c12

InChI:

InChI=1/C10H11N3S/c1-2-8(14-5-1)10-9-7(3-4-11-10)12-6-13-9/h1-2,5-6,10-11H,3-4H2,(H,12,13)/p+2/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.4793 kcal/mol

Physical Properties
Molecular Weight: 207.301 g/mol	logS: -1.7451	SlogP: 0.19467	Reactive groups: 0

Topological Properties
Globularity: 0.147053	Sterimol/B1: 3.38737	Sterimol/B2: 3.79683	Sterimol/B3: 4.56588
Sterimol/B4: 5.07194	Sterimol/L: 11.5595

Surface and Volume Properties
Accessible surface: 403.835	Positive charged surface: 306.52	Negative charged surface: 97.3149	Volume: 199
Hydrophobic surface: 284.694	Hydrophilic surface: 119.141

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
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

MMs02115399
KEYORGANICS-ZINC04002722