MMsINC Database Search


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MMsINC code: MMs02662952

Type: Neutral
Formula: C₁₇H₁₄N₂O₂

SMILES:

O(CC(=O)Nc1ncccc1)c1c2c(ccc1)cccc2

InChI:

InChI=1/C17H14N2O2/c20-17(19-16-10-3-4-11-18-16)12-21-15-9-5-7-13-6-1-2-8-14(13)15/h1-11H,12H2,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6778 kcal/mol

Physical Properties
Molecular Weight: 278.311 g/mol	logS: -4.36269	SlogP: 3.2523	Reactive groups: 0

Topological Properties
Globularity: 0.00272918	Sterimol/B1: 2.28637	Sterimol/B2: 2.46214	Sterimol/B3: 3.10022
Sterimol/B4: 6.96575	Sterimol/L: 16.8495

Surface and Volume Properties
Accessible surface: 528.894	Positive charged surface: 309.308	Negative charged surface: 208.515	Volume: 269
Hydrophobic surface: 465.009	Hydrophilic surface: 63.885

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.