MMsINC Database Search


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MMsINC code: MMs02807630

Type: Neutral
Formula: C₂₁H₁₆N₄

SMILES:

[nH]1c2c(nc1-c1cc3nc([nH]c3cc1)Cc1ccccc1)cccc2

InChI:

InChI=1/C21H16N4/c1-2-6-14(7-3-1)12-20-22-18-11-10-15(13-19(18)23-20)21-24-16-8-4-5-9-17(16)25-21/h1-11,13H,12H2,(H,22,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6446 kcal/mol

Physical Properties
Molecular Weight: 324.387 g/mol	logS: -6.54469	SlogP: 4.69697	Reactive groups: 0

Topological Properties
Globularity: 0.0384707	Sterimol/B1: 2.68811	Sterimol/B2: 3.00891	Sterimol/B3: 4.78761
Sterimol/B4: 7.64226	Sterimol/L: 17.8517

Surface and Volume Properties
Accessible surface: 599.074	Positive charged surface: 348.898	Negative charged surface: 250.177	Volume: 318.5
Hydrophobic surface: 524.649	Hydrophilic surface: 74.425

Pharmacophoric Properties
Hydrogen bond donors: 4	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: 0

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Ions/Tautomers related molecules: no related molecules available.