MMsINC Database Search


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MMsINC code: MMs00615519

Type: Neutral
Formula: C₁₇H₁₄N₂O₂

SMILES:

O(Cc1ccccc1)c1cc(ccc1)\C=C(\C(=O)N)/C#N

InChI:

InChI=1/C17H14N2O2/c18-11-15(17(19)20)9-14-7-4-8-16(10-14)21-12-13-5-2-1-3-6-13/h1-10H,12H2,(H2,19,20)/b15-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.504 kcal/mol

Physical Properties
Molecular Weight: 278.311 g/mol	logS: -4.34806	SlogP: 2.92428	Reactive groups: 1

Topological Properties
Globularity: 0.0574767	Sterimol/B1: 3.15072	Sterimol/B2: 3.56549	Sterimol/B3: 3.76889
Sterimol/B4: 7.31525	Sterimol/L: 15.7367

Surface and Volume Properties
Accessible surface: 539.432	Positive charged surface: 290.914	Negative charged surface: 248.518	Volume: 272.875
Hydrophobic surface: 373.08	Hydrophilic surface: 166.352

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.