MMsINC Database Search


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MMsINC code: MMs03394969

Type: Neutral
Formula: C₁₈H₁₄N₂O

SMILES:

Oc1nc(nc2c1cccc2)\C=C\C=C/c1ccccc1

InChI:

InChI=1/C18H14N2O/c21-18-15-11-5-6-12-16(15)19-17(20-18)13-7-4-10-14-8-2-1-3-9-14/h1-13H,(H,19,20,21)/b10-4-,13-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6694 kcal/mol

Physical Properties
Molecular Weight: 274.323 g/mol	logS: -5.29555	SlogP: 4.062	Reactive groups: 0

Topological Properties
Globularity: 0.0242688	Sterimol/B1: 2.54425	Sterimol/B2: 2.80142	Sterimol/B3: 3.11168
Sterimol/B4: 7.17867	Sterimol/L: 15.7209

Surface and Volume Properties
Accessible surface: 518.36	Positive charged surface: 285.033	Negative charged surface: 228.137	Volume: 273.5
Hydrophobic surface: 432.384	Hydrophilic surface: 85.976

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.