MMsINC Database Search


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MMsINC code: MMs02395599

Type: Neutral
Formula: C₁₂H₁₆N₆

SMILES:

n1c(N)c(Nc2cc(C)c(cc2)C)c(nc1N)N

InChI:

InChI=1/C12H16N6/c1-6-3-4-8(5-7(6)2)16-9-10(13)17-12(15)18-11(9)14/h3-5,16H,1-2H3,(H6,13,14,15,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8456 kcal/mol

Physical Properties
Molecular Weight: 244.302 g/mol	logS: -3.2428	SlogP: 1.58364	Reactive groups: 0

Topological Properties
Globularity: 0.147178	Sterimol/B1: 2.3903	Sterimol/B2: 4.44409	Sterimol/B3: 4.64536
Sterimol/B4: 5.53132	Sterimol/L: 13.9761

Surface and Volume Properties
Accessible surface: 477.363	Positive charged surface: 334.309	Negative charged surface: 143.055	Volume: 236.75
Hydrophobic surface: 224.942	Hydrophilic surface: 252.421

Pharmacophoric Properties
Hydrogen bond donors: 4	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.