MMsINC Database Search


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MMsINC code: MMs00124678

Type: Neutral
Formula: C₁₃H₁₃N₃S

SMILES:

S=C(Nc1ccccc1C)Nc1cccnc1

InChI:

InChI=1/C13H13N3S/c1-10-5-2-3-7-12(10)16-13(17)15-11-6-4-8-14-9-11/h2-9H,1H3,(H2,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.729 kcal/mol

Physical Properties
Molecular Weight: 243.334 g/mol	logS: -3.37102	SlogP: 3.19892	Reactive groups: 0

Topological Properties
Globularity: 0.0334186	Sterimol/B1: 1.969	Sterimol/B2: 2.70657	Sterimol/B3: 2.91084
Sterimol/B4: 6.8226	Sterimol/L: 14.2874

Surface and Volume Properties
Accessible surface: 461.691	Positive charged surface: 281.657	Negative charged surface: 180.034	Volume: 233.75
Hydrophobic surface: 370.155	Hydrophilic surface: 91.536

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.