MMsINC Database Search


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MMsINC code: MMs02189996

Type: Neutral
Formula: C₁₇H₁₄N₂O₂

SMILES:

O(C)c1ccccc1C(=O)Nc1cc2c(nc1)cccc2

InChI:

InChI=1/C17H14N2O2/c1-21-16-9-5-3-7-14(16)17(20)19-13-10-12-6-2-4-8-15(12)18-11-13/h2-11H,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.37 kcal/mol

Physical Properties
Molecular Weight: 278.311 g/mol	logS: -3.99379	SlogP: 3.4957	Reactive groups: 0

Topological Properties
Globularity: 0.0175897	Sterimol/B1: 2.34177	Sterimol/B2: 2.43657	Sterimol/B3: 3.20006
Sterimol/B4: 7.33732	Sterimol/L: 16.2044

Surface and Volume Properties
Accessible surface: 517.112	Positive charged surface: 333.029	Negative charged surface: 178.943	Volume: 267.125
Hydrophobic surface: 461.29	Hydrophilic surface: 55.822

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.