MMsINC Database Search


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MMsINC code: MMs00583230

Type: Neutral
Formula: C₁₉H₁₄N₄

SMILES:

n1c(nc2c(cccc2)c1Nc1ccncc1)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6328 kcal/mol

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

Topological Properties
Globularity: 0.0248799	Sterimol/B1: 2.47054	Sterimol/B2: 3.11017	Sterimol/B3: 4.65961
Sterimol/B4: 8.5053	Sterimol/L: 14.1503

Surface and Volume Properties
Accessible surface: 529.322	Positive charged surface: 314.157	Negative charged surface: 203.722	Volume: 291.125
Hydrophobic surface: 469.073	Hydrophilic surface: 60.249

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.