MMsINC Database Search


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MMsINC code: MMs02814437

Type: Neutral
Formula: C₂₀H₂₀N₁₀

SMILES:

n1cnc2n(cnc2c1N(C)C)-c1cc(-n2c3ncnc(N(C)C)c3nc2)ccc1

InChI:

InChI=1/C20H20N10/c1-27(2)17-15-19(23-9-21-17)29(11-25-15)13-6-5-7-14(8-13)30-12-26-16-18(28(3)4)22-10-24-20(16)30/h5-12H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=219.329 kcal/mol

Physical Properties
Molecular Weight: 400.45 g/mol	logS: -5.47208	SlogP: 2.0764	Reactive groups: 0

Topological Properties
Globularity: 0.0509642	Sterimol/B1: 2.30235	Sterimol/B2: 3.42505	Sterimol/B3: 4.69071
Sterimol/B4: 6.77638	Sterimol/L: 20.4531

Surface and Volume Properties
Accessible surface: 672.236	Positive charged surface: 566.853	Negative charged surface: 105.384	Volume: 373.25
Hydrophobic surface: 535.878	Hydrophilic surface: 136.358

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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: 0

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Ions/Tautomers related molecules: no related molecules available.