MMsINC Database Search


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MMsINC code: MMs02164443

Type: Neutral
Formula: C₁₁H₉N₅S

SMILES:

s1c2c(nc1-c1cnc(nc1N)N)cccc2

InChI:

InChI=1/C11H9N5S/c12-9-6(5-14-11(13)16-9)10-15-7-3-1-2-4-8(7)17-10/h1-5H,(H4,12,13,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.5628 kcal/mol

Physical Properties
Molecular Weight: 243.294 g/mol	logS: -4.01327	SlogP: 1.9177	Reactive groups: 0

Topological Properties
Globularity: 0.0277352	Sterimol/B1: 2.31497	Sterimol/B2: 3.33089	Sterimol/B3: 3.42534
Sterimol/B4: 4.66164	Sterimol/L: 14.7671

Surface and Volume Properties
Accessible surface: 436.518	Positive charged surface: 273.044	Negative charged surface: 163.474	Volume: 212.625
Hydrophobic surface: 246.259	Hydrophilic surface: 190.259

Pharmacophoric Properties
Hydrogen bond donors: 2	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.