MMsINC Database Search


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MMsINC code: MMs02200486

Type: Neutral
Formula: C₂₀H₁₆N₆

SMILES:

n1c2c(cccc2N\N=C\C=N\Nc2c3ncccc3ccc2)ccc1

InChI:

InChI=1/C20H16N6/c1-5-15-7-3-11-21-19(15)17(9-1)25-23-13-14-24-26-18-10-2-6-16-8-4-12-22-20(16)18/h1-14,25-26H/b23-13+,24-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.32 kcal/mol

Physical Properties
Molecular Weight: 340.39 g/mol	logS: -4.06456	SlogP: 4.2786	Reactive groups: 0

Topological Properties
Globularity: 5.05911e-07	Sterimol/B1: 2.09858	Sterimol/B2: 2.10861	Sterimol/B3: 2.56402
Sterimol/B4: 7.56216	Sterimol/L: 20.484

Surface and Volume Properties
Accessible surface: 632.502	Positive charged surface: 411.397	Negative charged surface: 210.034	Volume: 328.75
Hydrophobic surface: 518.853	Hydrophilic surface: 113.649

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.