MMsINC Database Search


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MMsINC code: MMs02708428

Type: Neutral
Formula: C₁₇H₁₄N₂O₂

SMILES:

O1CCOc2c1cc(\N=C\c1c3c([nH]c1)cccc3)cc2

InChI:

InChI=1/C17H14N2O2/c1-2-4-15-14(3-1)12(11-19-15)10-18-13-5-6-16-17(9-13)21-8-7-20-16/h1-6,9-11,19H,7-8H2/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5586 kcal/mol

Physical Properties
Molecular Weight: 278.311 g/mol	logS: -3.84912	SlogP: 3.6897	Reactive groups: 0

Topological Properties
Globularity: 0.0249505	Sterimol/B1: 2.50346	Sterimol/B2: 2.62046	Sterimol/B3: 3.31994
Sterimol/B4: 6.94643	Sterimol/L: 16.6302

Surface and Volume Properties
Accessible surface: 517.52	Positive charged surface: 328.511	Negative charged surface: 183.165	Volume: 267
Hydrophobic surface: 432.058	Hydrophilic surface: 85.462

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.