MMsINC Database Search


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MMsINC code: MMs00111250

Type: Neutral
Formula: C₁₉H₁₃N₃O

SMILES:

O=C(n1nnc2c1cccc2)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C19H13N3O/c23-19(22-18-9-5-4-8-17(18)20-21-22)16-12-10-15(11-13-16)14-6-2-1-3-7-14/h1-13H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.974 kcal/mol

Physical Properties
Molecular Weight: 299.333 g/mol	logS: -5.63226	SlogP: 3.7868	Reactive groups: 0

Topological Properties
Globularity: 0.000527594	Sterimol/B1: 2.13801	Sterimol/B2: 2.32981	Sterimol/B3: 3.55811
Sterimol/B4: 4.80757	Sterimol/L: 18.4236

Surface and Volume Properties
Accessible surface: 529.692	Positive charged surface: 232.181	Negative charged surface: 286.44	Volume: 285
Hydrophobic surface: 450.634	Hydrophilic surface: 79.058

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.