MMsINC Database Search


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MMsINC code: MMs00082074

Type: Neutral
Formula: C₂₀H₁₆N₆

SMILES:

n1cnc2n(c3nc4c(nc3c2c1N)cccc4)CCc1ccccc1

InChI:

InChI=1/C20H16N6/c21-18-16-17-20(25-15-9-5-4-8-14(15)24-17)26(19(16)23-12-22-18)11-10-13-6-2-1-3-7-13/h1-9,12H,10-11H2,(H2,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0918 kcal/mol

Physical Properties
Molecular Weight: 340.39 g/mol	logS: -5.92196	SlogP: 3.61897	Reactive groups: 0

Topological Properties
Globularity: 0.0167393	Sterimol/B1: 2.69597	Sterimol/B2: 2.75726	Sterimol/B3: 5.07669
Sterimol/B4: 8.10102	Sterimol/L: 15.9655

Surface and Volume Properties
Accessible surface: 595.885	Positive charged surface: 381.321	Negative charged surface: 209.825	Volume: 323.375
Hydrophobic surface: 437.118	Hydrophilic surface: 158.767

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.