MMsINC Database Search


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MMsINC code: MMs03009173

Type: Neutral
Formula: C₁₇H₁₂N₂O₂

SMILES:

O1c2cc(\N=C\c3cc4c(nccc4)cc3)ccc2OC1

InChI:

InChI=1/C17H12N2O2/c1-2-13-8-12(3-5-15(13)18-7-1)10-19-14-4-6-16-17(9-14)21-11-20-16/h1-10H,11H2/b19-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6397 kcal/mol

Physical Properties
Molecular Weight: 276.295 g/mol	logS: -3.85326	SlogP: 3.7141	Reactive groups: 0

Topological Properties
Globularity: 0.0234014	Sterimol/B1: 2.80562	Sterimol/B2: 2.95092	Sterimol/B3: 3.53719
Sterimol/B4: 5.21923	Sterimol/L: 17.952

Surface and Volume Properties
Accessible surface: 514.615	Positive charged surface: 323.764	Negative charged surface: 185.315	Volume: 261.75
Hydrophobic surface: 420.708	Hydrophilic surface: 93.907

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.