MMsINC Database Search


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MMsINC code: MMs01745102

Type: Neutral
Formula: C₁₉H₁₄N₄

SMILES:

n1c(nc2c(cccc2)c1Nc1ccccc1)-c1ccncc1

InChI:

InChI=1/C19H14N4/c1-2-6-15(7-3-1)21-19-16-8-4-5-9-17(16)22-18(23-19)14-10-12-20-13-11-14/h1-13H,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1727 kcal/mol

Physical Properties
Molecular Weight: 298.349 g/mol	logS: -5.49352	SlogP: 4.4354	Reactive groups: 0

Topological Properties
Globularity: 0.0306896	Sterimol/B1: 2.7911	Sterimol/B2: 2.94606	Sterimol/B3: 4.26013
Sterimol/B4: 8.41024	Sterimol/L: 14.1839

Surface and Volume Properties
Accessible surface: 529.266	Positive charged surface: 320.079	Negative charged surface: 200.829	Volume: 293.125
Hydrophobic surface: 470.98	Hydrophilic surface: 58.286

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.