MMsINC Database Search


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MMsINC code: MMs02610638

Type: Neutral
Formula: C₂₀H₁₆N₆

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0623 kcal/mol

Physical Properties
Molecular Weight: 340.39 g/mol	logS: -3.46978	SlogP: 3.8741	Reactive groups: 0

Topological Properties
Globularity: 0.0428261	Sterimol/B1: 3.57037	Sterimol/B2: 3.62239	Sterimol/B3: 3.62291
Sterimol/B4: 11.1234	Sterimol/L: 15.2263

Surface and Volume Properties
Accessible surface: 611.53	Positive charged surface: 429.589	Negative charged surface: 170.87	Volume: 331.375
Hydrophobic surface: 508.827	Hydrophilic surface: 102.703

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.