MMsINC Database Search


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MMsINC code: MMs00839964

Type: Neutral
Formula: C₁₉H₁₆N₄

SMILES:

n12nc(c(c1N=C(C=C2N)C)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C19H16N4/c1-13-12-16(20)23-19(21-13)17(14-8-4-2-5-9-14)18(22-23)15-10-6-3-7-11-15/h2-12H,20H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.762 kcal/mol

Physical Properties
Molecular Weight: 300.365 g/mol	logS: -5.77828	SlogP: 4.0802	Reactive groups: 0

Topological Properties
Globularity: 0.0776076	Sterimol/B1: 3.46164	Sterimol/B2: 3.48832	Sterimol/B3: 4.88756
Sterimol/B4: 6.54937	Sterimol/L: 14.429

Surface and Volume Properties
Accessible surface: 550.357	Positive charged surface: 337.035	Negative charged surface: 213.322	Volume: 297.25
Hydrophobic surface: 461.914	Hydrophilic surface: 88.443

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.