MMsINC Database Search


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MMsINC code: MMs02633157

Type: Neutral
Formula: C₁₃H₁₁N₃S

SMILES:

s1cccc1CNc1ncnc2c1cccc2

InChI:

InChI=1/C13H11N3S/c1-2-6-12-11(5-1)13(16-9-15-12)14-8-10-4-3-7-17-10/h1-7,9H,8H2,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.4 kcal/mol

Physical Properties
Molecular Weight: 241.318 g/mol	logS: -3.81671	SlogP: 3.5698	Reactive groups: 0

Topological Properties
Globularity: 0.0408931	Sterimol/B1: 2.56003	Sterimol/B2: 3.35359	Sterimol/B3: 3.86156
Sterimol/B4: 7.40001	Sterimol/L: 14.1148

Surface and Volume Properties
Accessible surface: 457.655	Positive charged surface: 252.395	Negative charged surface: 199.725	Volume: 227.875
Hydrophobic surface: 375.98	Hydrophilic surface: 81.675

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.