MMsINC Database Search


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MMsINC code: MMs02176076

Type: Neutral
Formula: C₁₀H₈N₆

SMILES:

n1c(nc(nc1N)N)-c1ccccc1C#N

InChI:

InChI=1/C10H8N6/c11-5-6-3-1-2-4-7(6)8-14-9(12)16-10(13)15-8/h1-4H,(H4,12,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-38.9587 kcal/mol

Physical Properties
Molecular Weight: 212.216 g/mol	logS: -4.13203	SlogP: 0.574684	Reactive groups: 0

Topological Properties
Globularity: 2.44573e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09848	Sterimol/B3: 4.37518
Sterimol/B4: 5.45496	Sterimol/L: 11.8279

Surface and Volume Properties
Accessible surface: 401.577	Positive charged surface: 247.766	Negative charged surface: 148.275	Volume: 193
Hydrophobic surface: 161.325	Hydrophilic surface: 240.252

Pharmacophoric Properties
Hydrogen bond donors: 2	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.