MMsINC Database Search


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MMsINC code: MMs02236759

Type: Neutral
Formula: C₁₇H₁₆N₂O

SMILES:

OCc1ccccc1NC(\C=C\c1ccccc1)C#N

InChI:

InChI=1/C17H16N2O/c18-12-16(11-10-14-6-2-1-3-7-14)19-17-9-5-4-8-15(17)13-20/h1-11,16,19-20H,13H2/b11-10+/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6991 kcal/mol

Physical Properties
Molecular Weight: 264.328 g/mol	logS: -3.60345	SlogP: 3.46278	Reactive groups: 0

Topological Properties
Globularity: 0.0760477	Sterimol/B1: 2.87338	Sterimol/B2: 4.53621	Sterimol/B3: 5.1912
Sterimol/B4: 5.85602	Sterimol/L: 15.8705

Surface and Volume Properties
Accessible surface: 540.056	Positive charged surface: 293.83	Negative charged surface: 246.226	Volume: 275
Hydrophobic surface: 407.929	Hydrophilic surface: 132.127

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.