MMsINC Database Search


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MMsINC code: MMs01988971

Type: Neutral
Formula: C₁₉H₁₅N₃OS

SMILES:

Sc1ncnc2n(cc(c12)-c1ccccc1)-c1ccccc1OC

InChI:

InChI=1/C19H15N3OS/c1-23-16-10-6-5-9-15(16)22-11-14(13-7-3-2-4-8-13)17-18(22)20-12-21-19(17)24/h2-12H,1H3,(H,20,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.23 kcal/mol

Physical Properties
Molecular Weight: 333.415 g/mol	logS: -7.33857	SlogP: 4.3848	Reactive groups: 0

Topological Properties
Globularity: 0.122094	Sterimol/B1: 2.22921	Sterimol/B2: 3.68105	Sterimol/B3: 5.99322
Sterimol/B4: 6.36777	Sterimol/L: 15.1248

Surface and Volume Properties
Accessible surface: 565.047	Positive charged surface: 344.519	Negative charged surface: 215.584	Volume: 315.125
Hydrophobic surface: 453.114	Hydrophilic surface: 111.933

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.