MMsINC Database Search


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MMsINC code: MMs02613561

Type: Neutral
Formula: C₂₀H₁₆N₆

SMILES:

n1c(cc(nc1-c1cccnc1)NCc1ccncc1)-c1ncccc1

InChI:

InChI=1/C20H16N6/c1-2-9-23-17(5-1)18-12-19(24-13-15-6-10-21-11-7-15)26-20(25-18)16-4-3-8-22-14-16/h1-12,14H,13H2,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5245 kcal/mol

Physical Properties
Molecular Weight: 340.39 g/mol	logS: -3.43858	SlogP: 3.8741	Reactive groups: 0

Topological Properties
Globularity: 0.0426465	Sterimol/B1: 3.5953	Sterimol/B2: 3.61992	Sterimol/B3: 3.62528
Sterimol/B4: 11.0505	Sterimol/L: 15.3171

Surface and Volume Properties
Accessible surface: 617.922	Positive charged surface: 430.706	Negative charged surface: 181.68	Volume: 331.875
Hydrophobic surface: 516.417	Hydrophilic surface: 101.505

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.