MMsINC Database Search


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MMsINC code: MMs01734927

Type: Neutral
Formula: C₁₉H₁₃N₃O

SMILES:

O(c1ccccc1)c1nc(nc2c1cccc2)-c1ccncc1

InChI:

InChI=1/C19H13N3O/c1-2-6-15(7-3-1)23-19-16-8-4-5-9-17(16)21-18(22-19)14-10-12-20-13-11-14/h1-13H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5338 kcal/mol

Physical Properties
Molecular Weight: 299.333 g/mol	logS: -5.65591	SlogP: 4.4841	Reactive groups: 0

Topological Properties
Globularity: 0.0720336	Sterimol/B1: 3.03599	Sterimol/B2: 3.51766	Sterimol/B3: 3.69356
Sterimol/B4: 9.13666	Sterimol/L: 14.1521

Surface and Volume Properties
Accessible surface: 531.323	Positive charged surface: 328.671	Negative charged surface: 193.927	Volume: 291.125
Hydrophobic surface: 488.183	Hydrophilic surface: 43.14

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.