MMsINC Database Search


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MMsINC code: MMs00844210

Type: Neutral
Formula: C₁₃H₁₁N₃S

SMILES:

s1c2ncnc(Nc3ccccc3)c2cc1C

InChI:

InChI=1/C13H11N3S/c1-9-7-11-12(14-8-15-13(11)17-9)16-10-5-3-2-4-6-10/h2-8H,1H3,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3212 kcal/mol

Physical Properties
Molecular Weight: 241.318 g/mol	logS: -4.79764	SlogP: 3.74332	Reactive groups: 0

Topological Properties
Globularity: 0.0267835	Sterimol/B1: 2.51674	Sterimol/B2: 2.68791	Sterimol/B3: 2.88823
Sterimol/B4: 6.48348	Sterimol/L: 14.517

Surface and Volume Properties
Accessible surface: 448.195	Positive charged surface: 249.496	Negative charged surface: 192.56	Volume: 226.625
Hydrophobic surface: 369.958	Hydrophilic surface: 78.237

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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: no related molecules available.