MMsINC Database Search


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MMsINC code: MMs00867899

Type: Neutral
Formula: C₁₆H₁₆N₆

SMILES:

n1cnc2n(c3nc4c(nc3c2c1N)cccc4)CCCC

InChI:

InChI=1/C16H16N6/c1-2-3-8-22-15-12(14(17)18-9-19-15)13-16(22)21-11-7-5-4-6-10(11)20-13/h4-7,9H,2-3,8H2,1H3,(H2,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3704 kcal/mol

Physical Properties
Molecular Weight: 292.346 g/mol	logS: -5.13679	SlogP: 3.1764	Reactive groups: 0

Topological Properties
Globularity: 0.0534715	Sterimol/B1: 2.07708	Sterimol/B2: 3.5046	Sterimol/B3: 4.17408
Sterimol/B4: 8.37553	Sterimol/L: 14.4538

Surface and Volume Properties
Accessible surface: 535.326	Positive charged surface: 380.189	Negative charged surface: 149.167	Volume: 279
Hydrophobic surface: 353.161	Hydrophilic surface: 182.165

Pharmacophoric Properties
Hydrogen bond donors: 1	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.