MMsINC Database Search


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MMsINC code: MMs00116461

Type: Neutral
Formula: C₁₃H₁₃N₃S

SMILES:

S=C(Nc1ccccc1)NCc1cccnc1

InChI:

InChI=1/C13H13N3S/c17-13(16-12-6-2-1-3-7-12)15-10-11-5-4-8-14-9-11/h1-9H,10H2,(H2,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3918 kcal/mol

Physical Properties
Molecular Weight: 243.334 g/mol	logS: -3.15459	SlogP: 2.8346	Reactive groups: 0

Topological Properties
Globularity: 0.0436822	Sterimol/B1: 3.14977	Sterimol/B2: 3.53485	Sterimol/B3: 3.88476
Sterimol/B4: 4.09954	Sterimol/L: 16.1741

Surface and Volume Properties
Accessible surface: 475.199	Positive charged surface: 295.55	Negative charged surface: 179.648	Volume: 236.75
Hydrophobic surface: 365.658	Hydrophilic surface: 109.541

Pharmacophoric Properties
Hydrogen bond donors: 2	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.