MMsINC Database Search


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MMsINC code: MMs03325128

Type: Neutral
Formula: C₁₆H₁₂N₂O

SMILES:

O=C(\C=C\c1ccccc1)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C16H12N2O/c19-15(11-10-12-6-2-1-3-7-12)16-17-13-8-4-5-9-14(13)18-16/h1-11H,(H,17,18)/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4621 kcal/mol

Physical Properties
Molecular Weight: 248.285 g/mol	logS: -4.21503	SlogP: 3.459	Reactive groups: 1

Topological Properties
Globularity: 8.86947e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.0984	Sterimol/B3: 3.1344
Sterimol/B4: 5.70167	Sterimol/L: 16.6921

Surface and Volume Properties
Accessible surface: 496.76	Positive charged surface: 256.174	Negative charged surface: 240.587	Volume: 246
Hydrophobic surface: 419.738	Hydrophilic surface: 77.022

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.