MMsINC Database Search


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MMsINC code: MMs01350683

Type: Neutral
Formula: C₁₇H₁₂N₂O

SMILES:

O(Cc1ccc(cc1)C#N)c1c2ncccc2ccc1

InChI:

InChI=1/C17H12N2O/c18-11-13-6-8-14(9-7-13)12-20-16-5-1-3-15-4-2-10-19-17(15)16/h1-10H,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7475 kcal/mol

Physical Properties
Molecular Weight: 260.296 g/mol	logS: -4.14263	SlogP: 3.95188	Reactive groups: 0

Topological Properties
Globularity: 0.0586012	Sterimol/B1: 2.54104	Sterimol/B2: 3.6296	Sterimol/B3: 3.62965
Sterimol/B4: 7.45017	Sterimol/L: 16.4032

Surface and Volume Properties
Accessible surface: 507.414	Positive charged surface: 287.959	Negative charged surface: 213.92	Volume: 258
Hydrophobic surface: 402.585	Hydrophilic surface: 104.829

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.