MMsINC Database Search


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MMsINC code: MMs00074385

Type: Neutral
Formula: C₂₀H₁₄N₂O₂

SMILES:

Oc1ccccc1N1C(=Nc2c(cccc2)C1=O)c1ccccc1

InChI:

InChI=1/C20H14N2O2/c23-18-13-7-6-12-17(18)22-19(14-8-2-1-3-9-14)21-16-11-5-4-10-15(16)20(22)24/h1-13,23H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.309 kcal/mol

Physical Properties
Molecular Weight: 314.344 g/mol	logS: -5.31527	SlogP: 4.1309	Reactive groups: 0

Topological Properties
Globularity: 0.118385	Sterimol/B1: 2.83501	Sterimol/B2: 3.06297	Sterimol/B3: 4.5682
Sterimol/B4: 7.52716	Sterimol/L: 13.3858

Surface and Volume Properties
Accessible surface: 526.187	Positive charged surface: 293.146	Negative charged surface: 233.042	Volume: 297.125
Hydrophobic surface: 455.72	Hydrophilic surface: 70.467

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.