MMsINC Database Search


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MMsINC code: MMs01523456

Type: Neutral
Formula: C₁₆H₁₁N₃O₂

SMILES:

O(CC(=O)Nc1cc(ccc1)C#N)c1ccc(cc1)C#N

InChI:

InChI=1/C16H11N3O2/c17-9-12-4-6-15(7-5-12)21-11-16(20)19-14-3-1-2-13(8-14)10-18/h1-8H,11H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1903 kcal/mol

Physical Properties
Molecular Weight: 277.283 g/mol	logS: -4.13355	SlogP: 2.44747	Reactive groups: 0

Topological Properties
Globularity: 0.013567	Sterimol/B1: 2.21505	Sterimol/B2: 2.87562	Sterimol/B3: 3.2269
Sterimol/B4: 6.57135	Sterimol/L: 18.3455

Surface and Volume Properties
Accessible surface: 528.397	Positive charged surface: 278.98	Negative charged surface: 249.417	Volume: 265
Hydrophobic surface: 318.037	Hydrophilic surface: 210.36

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.