MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02815142

Type: Neutral
Formula: C₈H₁₀N₄

SMILES:

n1c(NN)c(C#N)c(cc1C)C

InChI:

InChI=1/C8H10N4/c1-5-3-6(2)11-8(12-10)7(5)4-9/h3H,10H2,1-2H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7663 kcal/mol

Physical Properties
Molecular Weight: 162.196 g/mol	logS: -1.27705	SlogP: 0.855724	Reactive groups: 0

Topological Properties
Globularity: 0.0370886	Sterimol/B1: 2.43435	Sterimol/B2: 2.50259	Sterimol/B3: 4.32985
Sterimol/B4: 6.38132	Sterimol/L: 10.4435

Surface and Volume Properties
Accessible surface: 369.021	Positive charged surface: 232.381	Negative charged surface: 136.641	Volume: 162.875
Hydrophobic surface: 201.908	Hydrophilic surface: 167.113

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.