MMsINC Database Search


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MMsINC code: MMs00564014

Type: Neutral
Formula: C₁₇H₁₅N₃S

SMILES:

S=C(Nc1cccnc1)NCc1c2c(ccc1)cccc2

InChI:

InChI=1/C17H15N3S/c21-17(20-15-8-4-10-18-12-15)19-11-14-7-3-6-13-5-1-2-9-16(13)14/h1-10,12H,11H2,(H2,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.662 kcal/mol

Physical Properties
Molecular Weight: 293.394 g/mol	logS: -5.03247	SlogP: 3.9878	Reactive groups: 0

Topological Properties
Globularity: 0.0430555	Sterimol/B1: 2.47279	Sterimol/B2: 3.02571	Sterimol/B3: 4.0075
Sterimol/B4: 7.12878	Sterimol/L: 16.3871

Surface and Volume Properties
Accessible surface: 529.219	Positive charged surface: 305.539	Negative charged surface: 215.245	Volume: 284.75
Hydrophobic surface: 424.828	Hydrophilic surface: 104.391

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.