MMsINC Database Search


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MMsINC code: MMs02429328

Type: Neutral
Formula: C₁₇H₁₂N₂O₂

SMILES:

O1c2cc(ccc2OC1)\C=C/c1nc2c(nc1)cccc2

InChI:

InChI=1/C17H12N2O2/c1-2-4-15-14(3-1)18-10-13(19-15)7-5-12-6-8-16-17(9-12)21-11-20-16/h1-10H,11H2/b7-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.696 kcal/mol

Physical Properties
Molecular Weight: 276.295 g/mol	logS: -3.03938	SlogP: 3.5289	Reactive groups: 0

Topological Properties
Globularity: 0.126529	Sterimol/B1: 2.66118	Sterimol/B2: 3.31352	Sterimol/B3: 3.87971
Sterimol/B4: 7.80219	Sterimol/L: 12.6613

Surface and Volume Properties
Accessible surface: 478.41	Positive charged surface: 302.748	Negative charged surface: 175.663	Volume: 259
Hydrophobic surface: 390.314	Hydrophilic surface: 88.096

Pharmacophoric Properties
Hydrogen bond donors: 0	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.