MMsINC Database Search


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MMsINC code: MMs00565034

Type: Neutral
Formula: C₁₀H₈N₆OS

SMILES:

S=C(N\N=C\1/c2c(NC/1=O)ccc1c2[nH]nc1)N

InChI:

InChI=1/C10H8N6OS/c11-10(18)16-15-8-6-5(13-9(8)17)2-1-4-3-12-14-7(4)6/h1-3H,(H,12,14)(H3,11,16,18)(H,13,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4784 kcal/mol

Physical Properties
Molecular Weight: 260.281 g/mol	logS: -3.50341	SlogP: 0.0523	Reactive groups: 0

Topological Properties
Globularity: 9.26318e-08	Sterimol/B1: 2.33147	Sterimol/B2: 2.33453	Sterimol/B3: 4.59061
Sterimol/B4: 5.23164	Sterimol/L: 14.0969

Surface and Volume Properties
Accessible surface: 442.511	Positive charged surface: 239.942	Negative charged surface: 196.746	Volume: 217.25
Hydrophobic surface: 157.534	Hydrophilic surface: 284.977

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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.