MMsINC Database Search


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MMsINC code: MMs02697362

Type: Neutral
Formula: C₁₁H₁₂N₂O

SMILES:

O=C(Nc1ccccc1C#N)CCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4029 kcal/mol

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

Topological Properties
Globularity: 0.0236644	Sterimol/B1: 2.75095	Sterimol/B2: 2.7867	Sterimol/B3: 4.23314
Sterimol/B4: 5.54975	Sterimol/L: 13.4346

Surface and Volume Properties
Accessible surface: 411.449	Positive charged surface: 252.315	Negative charged surface: 159.134	Volume: 193
Hydrophobic surface: 283.259	Hydrophilic surface: 128.19

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.