MMsINC Database Search


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MMsINC code: MMs00714272

Type: Neutral
Formula: C₁₂H₁₄N₂O

SMILES:

O=C(Nc1ccc(cc1)C#N)CCCC

InChI:

InChI=1/C12H14N2O/c1-2-3-4-12(15)14-11-7-5-10(9-13)6-8-11/h5-8H,2-4H2,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.142 kcal/mol

Physical Properties
Molecular Weight: 202.257 g/mol	logS: -3.17747	SlogP: 2.68698	Reactive groups: 0

Topological Properties
Globularity: 0.0244242	Sterimol/B1: 2.549	Sterimol/B2: 3.08595	Sterimol/B3: 3.14285
Sterimol/B4: 4.67826	Sterimol/L: 16.5741

Surface and Volume Properties
Accessible surface: 445.302	Positive charged surface: 285.056	Negative charged surface: 160.246	Volume: 211.625
Hydrophobic surface: 302.783	Hydrophilic surface: 142.519

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.