MMsINC Database Search


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MMsINC code: MMs01826011

Type: Neutral
Formula: C₂₂H₁₆N₄

SMILES:

n1c/2c(nc3c1cccc3)-c1c(cccc1)\C\2=N\NCc1ccccc1

InChI:

InChI=1/C22H16N4/c1-2-8-15(9-3-1)14-23-26-21-17-11-5-4-10-16(17)20-22(21)25-19-13-7-6-12-18(19)24-20/h1-13,23H,14H2/b26-21-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.116 kcal/mol

Physical Properties
Molecular Weight: 336.398 g/mol	logS: -5.21945	SlogP: 4.4188	Reactive groups: 0

Topological Properties
Globularity: 0.0470298	Sterimol/B1: 3.61688	Sterimol/B2: 3.62302	Sterimol/B3: 5.52915
Sterimol/B4: 7.68108	Sterimol/L: 16.1896

Surface and Volume Properties
Accessible surface: 613.499	Positive charged surface: 348.561	Negative charged surface: 258.398	Volume: 334.75
Hydrophobic surface: 533.594	Hydrophilic surface: 79.905

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.