MMsINC Database Search


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MMsINC code: MMs03643415

Type: Neutral
Formula: C₈H₈N₄

SMILES:

n1cnc2c(cc(N)cc2)c1N

InChI:

InChI=1/C8H8N4/c9-5-1-2-7-6(3-5)8(10)12-4-11-7/h1-4H,9H2,(H2,10,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.6415 kcal/mol

Physical Properties
Molecular Weight: 160.18 g/mol	logS: -1.88744	SlogP: 0.7942	Reactive groups: 0

Topological Properties
Globularity: 1.84189e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09832	Sterimol/B3: 3.28339
Sterimol/B4: 5.32591	Sterimol/L: 10.4301

Surface and Volume Properties
Accessible surface: 330.288	Positive charged surface: 224.649	Negative charged surface: 100.104	Volume: 149.625
Hydrophobic surface: 132.279	Hydrophilic surface: 198.009

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.