MMsINC Database Search


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MMsINC code: MMs01740970

Type: Neutral
Formula: C₁₆H₁₂N₂O₂

SMILES:

Oc1cc(O)ccc1\C=N\c1c2c(nccc2)ccc1

InChI:

InChI=1/C16H12N2O2/c19-12-7-6-11(16(20)9-12)10-18-15-5-1-4-14-13(15)3-2-8-17-14/h1-10,19-20H/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9097 kcal/mol

Physical Properties
Molecular Weight: 264.284 g/mol	logS: -3.17426	SlogP: 3.3966	Reactive groups: 0

Topological Properties
Globularity: 0.0466744	Sterimol/B1: 2.52858	Sterimol/B2: 2.98275	Sterimol/B3: 3.47889
Sterimol/B4: 7.39461	Sterimol/L: 14.923

Surface and Volume Properties
Accessible surface: 481.923	Positive charged surface: 302.537	Negative charged surface: 173.904	Volume: 251.75
Hydrophobic surface: 366.057	Hydrophilic surface: 115.866

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.