MMsINC Database Search


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MMsINC code: MMs02410889

Type: Neutral
Formula: C₂₀H₁₅N₃S

SMILES:

S=C(Nc1c2c(nc3c1cccc3)cccc2)Nc1ccccc1

InChI:

InChI=1/C20H15N3S/c24-20(21-14-8-2-1-3-9-14)23-19-15-10-4-6-12-17(15)22-18-13-7-5-11-16(18)19/h1-13H,(H2,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=196.313 kcal/mol

Physical Properties
Molecular Weight: 329.427 g/mol	logS: -6.90391	SlogP: 5.1969	Reactive groups: 0

Topological Properties
Globularity: 0.0777513	Sterimol/B1: 3.36354	Sterimol/B2: 4.46341	Sterimol/B3: 5.36954
Sterimol/B4: 6.75788	Sterimol/L: 15.4323

Surface and Volume Properties
Accessible surface: 552.355	Positive charged surface: 301.633	Negative charged surface: 243.373	Volume: 312.5
Hydrophobic surface: 462.576	Hydrophilic surface: 89.779

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.