MMsINC Database Search


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MMsINC code: MMs02702145

Type: Neutral
Formula: C₁₈H₁₄N₂O

SMILES:

O=C(Nc1c2c(nccc2)ccc1)\C=C\c1ccccc1

InChI:

InChI=1/C18H14N2O/c21-18(12-11-14-6-2-1-3-7-14)20-17-10-4-9-16-15(17)8-5-13-19-16/h1-13H,(H,20,21)/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7325 kcal/mol

Physical Properties
Molecular Weight: 274.323 g/mol	logS: -4.44923	SlogP: 3.8867	Reactive groups: 0

Topological Properties
Globularity: 0.0124784	Sterimol/B1: 2.57697	Sterimol/B2: 2.65602	Sterimol/B3: 4.22888
Sterimol/B4: 5.76345	Sterimol/L: 16.7048

Surface and Volume Properties
Accessible surface: 532.28	Positive charged surface: 290.323	Negative charged surface: 235.935	Volume: 273.875
Hydrophobic surface: 471.697	Hydrophilic surface: 60.583

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.