MMsINC Database Search


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MMsINC code: MMs02710261

Type: Neutral
Formula: C₁₇H₁₂N₂O

SMILES:

O(C)c1ccc(cc1)\C=C(\C#N)/c1ccc(cc1)C#N

InChI:

InChI=1/C17H12N2O/c1-20-17-8-4-13(5-9-17)10-16(12-19)15-6-2-14(11-18)3-7-15/h2-10H,1H3/b16-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5347 kcal/mol

Physical Properties
Molecular Weight: 260.296 g/mol	logS: -4.42043	SlogP: 3.63107	Reactive groups: 0

Topological Properties
Globularity: 0.123087	Sterimol/B1: 3.24364	Sterimol/B2: 3.79251	Sterimol/B3: 5.34621
Sterimol/B4: 6.92543	Sterimol/L: 12.5457

Surface and Volume Properties
Accessible surface: 501.771	Positive charged surface: 291.311	Negative charged surface: 210.46	Volume: 262.875
Hydrophobic surface: 337.818	Hydrophilic surface: 163.953

Pharmacophoric Properties
Hydrogen bond donors: 0	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.