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MMsINC code: MMs02630125

Type: Neutral
Formula: C₁₅H₁₄N₂O₂

SMILES:

Oc1cc(N\C(=C\C(=O)c2ccncc2)\C)ccc1

InChI:

InChI=1/C15H14N2O2/c1-11(17-13-3-2-4-14(18)10-13)9-15(19)12-5-7-16-8-6-12/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)=89.1927 kcal/mol

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

Topological Properties
Globularity: 0.069942	Sterimol/B1: 2.14833	Sterimol/B2: 2.49946	Sterimol/B3: 4.68819
Sterimol/B4: 6.88885	Sterimol/L: 14.6438

Surface and Volume Properties
Accessible surface: 489.991	Positive charged surface: 312.929	Negative charged surface: 177.062	Volume: 249.5
Hydrophobic surface: 386.167	Hydrophilic surface: 103.824

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

MMs02630126
PUBCHEM-ZINC00048477