MMsINC Database Search


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MMsINC code: MMs02257256

Type: Neutral
Formula: C₁₆H₁₄N₂O₂

SMILES:

O(C(=O)c1ccc(nc1CC#N)-c1ccccc1)CC

InChI:

InChI=1/C16H14N2O2/c1-2-20-16(19)13-8-9-14(18-15(13)10-11-17)12-6-4-3-5-7-12/h3-9H,2,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1444 kcal/mol

Physical Properties
Molecular Weight: 266.3 g/mol	logS: -3.79618	SlogP: 2.99135	Reactive groups: 0

Topological Properties
Globularity: 0.0203853	Sterimol/B1: 2.39975	Sterimol/B2: 2.5146	Sterimol/B3: 3.98151
Sterimol/B4: 7.26783	Sterimol/L: 16.5579

Surface and Volume Properties
Accessible surface: 514.258	Positive charged surface: 309.361	Negative charged surface: 200.019	Volume: 260.75
Hydrophobic surface: 387.174	Hydrophilic surface: 127.084

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.