MMsINC Database Search


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MMsINC code: MMs02815286

Type: Neutral
Formula: C₁₉H₁₆N₄

SMILES:

n1ccccc1-c1nc2c(n1CCc1ncccc1)cccc2

InChI:

InChI=1/C19H16N4/c1-2-10-18-16(8-1)22-19(17-9-4-6-13-21-17)23(18)14-11-15-7-3-5-12-20-15/h1-10,12-13H,11,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1917 kcal/mol

Physical Properties
Molecular Weight: 300.365 g/mol	logS: -3.81906	SlogP: 4.00237	Reactive groups: 0

Topological Properties
Globularity: 0.0408214	Sterimol/B1: 2.75004	Sterimol/B2: 2.93762	Sterimol/B3: 3.22469
Sterimol/B4: 9.67092	Sterimol/L: 14.5725

Surface and Volume Properties
Accessible surface: 546.533	Positive charged surface: 343.214	Negative charged surface: 203.319	Volume: 302.875
Hydrophobic surface: 518.707	Hydrophilic surface: 27.826

Pharmacophoric Properties
Hydrogen bond donors: 0	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.