MMsINC Database Search


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MMsINC code: MMs00748929

Type: Neutral
Formula: C₁₂H₁₄N₂O

SMILES:

O=C(Nc1ccccc1C#N)CCCC

InChI:

InChI=1/C12H14N2O/c1-2-3-8-12(15)14-11-7-5-4-6-10(11)9-13/h4-7H,2-3,8H2,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3304 kcal/mol

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

Topological Properties
Globularity: 0.0231765	Sterimol/B1: 2.54277	Sterimol/B2: 3.05885	Sterimol/B3: 3.80301
Sterimol/B4: 6.01422	Sterimol/L: 14.6618

Surface and Volume Properties
Accessible surface: 441.666	Positive charged surface: 280.715	Negative charged surface: 160.951	Volume: 211.875
Hydrophobic surface: 312.102	Hydrophilic surface: 129.564

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.