MMsINC Database Search


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MMsINC code: MMs02322054

Type: Neutral
Formula: C₁₁H₉N₅S

SMILES:

s1nc2c(ncnc2NCc2ccccc2)n1

InChI:

InChI=1/C11H9N5S/c1-2-4-8(5-3-1)6-12-10-9-11(14-7-13-10)16-17-15-9/h1-5,7H,6H2,(H,12,13,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.628 kcal/mol

Physical Properties
Molecular Weight: 243.294 g/mol	logS: -3.43761	SlogP: 2.3598	Reactive groups: 0

Topological Properties
Globularity: 0.0935312	Sterimol/B1: 3.61707	Sterimol/B2: 3.61993	Sterimol/B3: 4.58703
Sterimol/B4: 4.69422	Sterimol/L: 13.8787

Surface and Volume Properties
Accessible surface: 445.46	Positive charged surface: 292.617	Negative charged surface: 152.843	Volume: 212.625
Hydrophobic surface: 239.121	Hydrophilic surface: 206.339

Pharmacophoric Properties
Hydrogen bond donors: 1	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.