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MMsINC code: MMs03765747

Type: Neutral
Formula: C₁₅H₁₄N₂O₂

SMILES:

Oc1ccccc1N\C(=C\C(=O)c1cccnc1)\C

InChI:

InChI=1/C15H14N2O2/c1-11(17-13-6-2-3-7-14(13)18)9-15(19)12-5-4-8-16-10-12/h2-10,17-18H,1H3/b11-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.414 kcal/mol

Physical Properties
Molecular Weight: 254.289 g/mol	logS: -2.23923	SlogP: 2.9858	Reactive groups: 1

Topological Properties
Globularity: 0.0789434	Sterimol/B1: 2.18496	Sterimol/B2: 2.59085	Sterimol/B3: 4.69878
Sterimol/B4: 6.69241	Sterimol/L: 15.1431

Surface and Volume Properties
Accessible surface: 481.809	Positive charged surface: 303.381	Negative charged surface: 178.428	Volume: 250.125
Hydrophobic surface: 392.558	Hydrophilic surface: 89.251

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03765748
PUBCHEM-ZINC06492616