MMsINC Database Search


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MMsINC code: MMs00348839

Type: Neutral
Formula: C₁₆H₁₂N₂O₂

SMILES:

Oc1ccccc1\C=C\C=1NC(=O)c2c(N=1)cccc2

InChI:

InChI=1/C16H12N2O2/c19-14-8-4-1-5-11(14)9-10-15-17-13-7-3-2-6-12(13)16(20)18-15/h1-10,19H,(H,17,18,20)/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8687 kcal/mol

Physical Properties
Molecular Weight: 264.284 g/mol	logS: -4.10322	SlogP: 2.879	Reactive groups: 0

Topological Properties
Globularity: 0.00137377	Sterimol/B1: 2.13128	Sterimol/B2: 2.16361	Sterimol/B3: 3.61035
Sterimol/B4: 5.46782	Sterimol/L: 16.2313

Surface and Volume Properties
Accessible surface: 493.945	Positive charged surface: 265.114	Negative charged surface: 228.831	Volume: 248.5
Hydrophobic surface: 366.118	Hydrophilic surface: 127.827

Pharmacophoric Properties
Hydrogen bond donors: 2	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.