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MMsINC code: MMs03359409

Type: Neutral
Formula: C₁₇H₁₄N₂O₂

SMILES:

OC(=O)c1ccc(\N=C/2\C=C(Nc3c\2cccc3)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9738 kcal/mol

Physical Properties
Molecular Weight: 278.311 g/mol	logS: -4.10185	SlogP: 3.8349	Reactive groups: 0

Topological Properties
Globularity: 0.0476794	Sterimol/B1: 2.0647	Sterimol/B2: 2.70523	Sterimol/B3: 3.84786
Sterimol/B4: 8.15654	Sterimol/L: 16.1248

Surface and Volume Properties
Accessible surface: 508.406	Positive charged surface: 294.381	Negative charged surface: 214.024	Volume: 267.875
Hydrophobic surface: 385.566	Hydrophilic surface: 122.84

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03359410
PUBCHEM-ZINC05721948