MMsINC Database Search


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MMsINC code: MMs00174751

Type: Neutral
Formula: C₁₅H₁₁N₃OS

SMILES:

s1c2cc(ccc2nc1N)Cc1oc2c(n1)cccc2

InChI:

InChI=1/C15H11N3OS/c16-15-18-11-6-5-9(7-13(11)20-15)8-14-17-10-3-1-2-4-12(10)19-14/h1-7H,8H2,(H2,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.8001 kcal/mol

Physical Properties
Molecular Weight: 281.339 g/mol	logS: -4.65737	SlogP: 3.61047	Reactive groups: 0

Topological Properties
Globularity: 0.104079	Sterimol/B1: 2.32424	Sterimol/B2: 3.41478	Sterimol/B3: 4.09016
Sterimol/B4: 6.0686	Sterimol/L: 15.3882

Surface and Volume Properties
Accessible surface: 515.953	Positive charged surface: 294.554	Negative charged surface: 221.399	Volume: 253.5
Hydrophobic surface: 371.671	Hydrophilic surface: 144.282

Pharmacophoric Properties
Hydrogen bond donors: 1	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.