MMsINC Database Search


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MMsINC code: MMs02692592

Type: Neutral
Formula: C₁₁H₁₂N₂O

SMILES:

O=C(Nc1cc(ccc1)C#N)CCC

InChI:

InChI=1/C11H12N2O/c1-2-4-11(14)13-10-6-3-5-9(7-10)8-12/h3,5-7H,2,4H2,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.5866 kcal/mol

Physical Properties
Molecular Weight: 188.23 g/mol	logS: -2.66225	SlogP: 2.29688	Reactive groups: 0

Topological Properties
Globularity: 0.0268679	Sterimol/B1: 2.83643	Sterimol/B2: 2.85795	Sterimol/B3: 4.37795
Sterimol/B4: 5.22013	Sterimol/L: 13.4422

Surface and Volume Properties
Accessible surface: 420.967	Positive charged surface: 261.465	Negative charged surface: 159.503	Volume: 193.125
Hydrophobic surface: 276.694	Hydrophilic surface: 144.273

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.