MMsINC Database Search


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MMsINC code: MMs00083389

Type: Neutral
Formula: C₁₄H₁₂N₂O₂

SMILES:

O1C(Nc2ncccc2C)c2c(cccc2)C1=O

InChI:

InChI=1/C14H12N2O2/c1-9-5-4-8-15-12(9)16-13-10-6-2-3-7-11(10)14(17)18-13/h2-8,13H,1H3,(H,15,16)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.3433 kcal/mol

Physical Properties
Molecular Weight: 240.262 g/mol	logS: -2.57413	SlogP: 2.76662	Reactive groups: 0

Topological Properties
Globularity: 0.136105	Sterimol/B1: 2.27281	Sterimol/B2: 3.13073	Sterimol/B3: 4.83301
Sterimol/B4: 5.94989	Sterimol/L: 13.7546

Surface and Volume Properties
Accessible surface: 460.07	Positive charged surface: 271.484	Negative charged surface: 188.586	Volume: 228.875
Hydrophobic surface: 371.867	Hydrophilic surface: 88.203

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.