MMsINC Database Search


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MMsINC code: MMs03261427

Type: Neutral
Formula: C₂₀H₁₆N₆

SMILES:

n1nn(c2c1cccc2)C(n1nnc2c1cccc2)c1ccc(cc1)C

InChI:

InChI=1/C20H16N6/c1-14-10-12-15(13-11-14)20(25-18-8-4-2-6-16(18)21-23-25)26-19-9-5-3-7-17(19)22-24-26/h2-13,20H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0212 kcal/mol

Physical Properties
Molecular Weight: 340.39 g/mol	logS: -4.63335	SlogP: 3.67512	Reactive groups: 0

Topological Properties
Globularity: 0.222561	Sterimol/B1: 3.5312	Sterimol/B2: 4.42579	Sterimol/B3: 6.79906
Sterimol/B4: 6.80057	Sterimol/L: 12.6708

Surface and Volume Properties
Accessible surface: 590.6	Positive charged surface: 284.053	Negative charged surface: 306.547	Volume: 326.125
Hydrophobic surface: 497.669	Hydrophilic surface: 92.931

Pharmacophoric Properties
Hydrogen bond donors: 0	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.