MMsINC Database Search


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MMsINC code: MMs02263351

Type: Neutral
Formula: C₁₁H₁₄N₂O₂

SMILES:

O(C)c1cc(OC)ccc1CNCC#N

InChI:

InChI=1/C11H14N2O2/c1-14-10-4-3-9(8-13-6-5-12)11(7-10)15-2/h3-4,7,13H,6,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2272 kcal/mol

Physical Properties
Molecular Weight: 206.245 g/mol	logS: -1.60351	SlogP: 1.58338	Reactive groups: 0

Topological Properties
Globularity: 0.0746334	Sterimol/B1: 3.07864	Sterimol/B2: 3.47874	Sterimol/B3: 3.77752
Sterimol/B4: 6.32921	Sterimol/L: 14.2927

Surface and Volume Properties
Accessible surface: 449.933	Positive charged surface: 339.052	Negative charged surface: 110.881	Volume: 208.625
Hydrophobic surface: 325.072	Hydrophilic surface: 124.861

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.