MMsINC Database Search


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MMsINC code: MMs03254795

Type: Neutral
Formula: C₁₂H₁₂N₆

SMILES:

n1c(N)c2c3nc(C)c(nc3ccc2nc1N)C

InChI:

InChI=1/C12H12N6/c1-5-6(2)16-10-8(15-5)4-3-7-9(10)11(13)18-12(14)17-7/h3-4H,1-2H3,(H4,13,14,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.1164 kcal/mol

Physical Properties
Molecular Weight: 240.27 g/mol	logS: -2.41516	SlogP: 1.35424	Reactive groups: 0

Topological Properties
Globularity: 0.0105121	Sterimol/B1: 2.51333	Sterimol/B2: 2.51832	Sterimol/B3: 4.21769
Sterimol/B4: 5.46787	Sterimol/L: 13.5508

Surface and Volume Properties
Accessible surface: 438.199	Positive charged surface: 298.02	Negative charged surface: 135.521	Volume: 222.25
Hydrophobic surface: 237.501	Hydrophilic surface: 200.698

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.