MMsINC Database Search


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MMsINC code: MMs00074384

Type: Neutral
Formula: C₂₀H₁₄N₂O₂

SMILES:

Oc1cc(N2C(=Nc3c(cccc3)C2=O)c2ccccc2)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.626 kcal/mol

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

Topological Properties
Globularity: 0.105209	Sterimol/B1: 2.85203	Sterimol/B2: 2.94339	Sterimol/B3: 4.59976
Sterimol/B4: 7.76734	Sterimol/L: 13.4781

Surface and Volume Properties
Accessible surface: 528.328	Positive charged surface: 300.793	Negative charged surface: 227.535	Volume: 296.625
Hydrophobic surface: 436.844	Hydrophilic surface: 91.484

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.