MMsINC Database Search


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MMsINC code: MMs02702146

Type: Neutral
Formula: C₁₈H₁₄N₂O

SMILES:

O=C(Nc1c2ncccc2ccc1)\C=C\c1ccccc1

InChI:

InChI=1/C18H14N2O/c21-17(12-11-14-6-2-1-3-7-14)20-16-10-4-8-15-9-5-13-19-18(15)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)=87.3756 kcal/mol

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

Topological Properties
Globularity: 0.0082465	Sterimol/B1: 2.42454	Sterimol/B2: 2.67307	Sterimol/B3: 4.21162
Sterimol/B4: 5.71355	Sterimol/L: 17.1855

Surface and Volume Properties
Accessible surface: 532.242	Positive charged surface: 296.485	Negative charged surface: 230.625	Volume: 275
Hydrophobic surface: 475.439	Hydrophilic surface: 56.803

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.