MMsINC Database Search


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MMsINC code: MMs02819672

Type: Neutral
Formula: C₁₃H₁₂N₄OS

SMILES:

S(C)c1ncnc2n(cnc12)-c1cc(OC)ccc1

InChI:

InChI=1/C13H12N4OS/c1-18-10-5-3-4-9(6-10)17-8-16-11-12(17)14-7-15-13(11)19-2/h3-8H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8482 kcal/mol

Physical Properties
Molecular Weight: 272.332 g/mol	logS: -4.57285	SlogP: 2.546	Reactive groups: 0

Topological Properties
Globularity: 0.0378648	Sterimol/B1: 2.04943	Sterimol/B2: 3.44483	Sterimol/B3: 3.84186
Sterimol/B4: 4.72169	Sterimol/L: 16.7408

Surface and Volume Properties
Accessible surface: 496.938	Positive charged surface: 335.171	Negative charged surface: 161.767	Volume: 248.875
Hydrophobic surface: 369.912	Hydrophilic surface: 127.026

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.