MMsINC Database Search


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MMsINC code: MMs01111872

Type: Neutral
Formula: C₁₄H₁₄N₂O

SMILES:

O=Cc1ccc(cc1)C(CCC#N)CCC#N

InChI:

InChI=1/C14H14N2O/c15-9-1-3-13(4-2-10-16)14-7-5-12(11-17)6-8-14/h5-8,11,13H,1-4H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5342 kcal/mol

Physical Properties
Molecular Weight: 226.279 g/mol	logS: -2.53615	SlogP: 3.19027	Reactive groups: 1

Topological Properties
Globularity: 0.172144	Sterimol/B1: 2.63748	Sterimol/B2: 4.85849	Sterimol/B3: 5.04447
Sterimol/B4: 6.71258	Sterimol/L: 13.2244

Surface and Volume Properties
Accessible surface: 466.518	Positive charged surface: 280.227	Negative charged surface: 186.292	Volume: 235
Hydrophobic surface: 242.525	Hydrophilic surface: 223.993

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.