MMsINC Database Search


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MMsINC code: MMs00097379

Type: Neutral
Formula: C₁₈H₁₄N₂O

SMILES:

O=C(Nc1ccncc1)c1ccc(cc1)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.27 kcal/mol

Physical Properties
Molecular Weight: 274.323 g/mol	logS: -4.52311	SlogP: 4.0009	Reactive groups: 0

Topological Properties
Globularity: 0.00891165	Sterimol/B1: 2.61595	Sterimol/B2: 2.66088	Sterimol/B3: 3.55902
Sterimol/B4: 4.34613	Sterimol/L: 17.7671

Surface and Volume Properties
Accessible surface: 519.582	Positive charged surface: 292.48	Negative charged surface: 216.287	Volume: 273.375
Hydrophobic surface: 465.877	Hydrophilic surface: 53.705

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.