MMsINC Database Search


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MMsINC code: MMs02815284

Type: Neutral
Formula: C₁₉H₁₆N₄

SMILES:

n1ccccc1-c1nc2c(n1CCc1ccncc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9375 kcal/mol

Physical Properties
Molecular Weight: 300.365 g/mol	logS: -3.66614	SlogP: 4.00237	Reactive groups: 0

Topological Properties
Globularity: 0.0278548	Sterimol/B1: 2.71904	Sterimol/B2: 2.80952	Sterimol/B3: 4.06919
Sterimol/B4: 8.9399	Sterimol/L: 14.351

Surface and Volume Properties
Accessible surface: 537.379	Positive charged surface: 344.975	Negative charged surface: 192.404	Volume: 299.75
Hydrophobic surface: 494.162	Hydrophilic surface: 43.217

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.