MMsINC Database Search


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MMsINC code: MMs00044000

Type: Neutral
Formula: C₁₁H₁₂N₂O

SMILES:

O=C(Nc1ccc(cc1CC)C#N)C

InChI:

InChI=1/C11H12N2O/c1-3-10-6-9(7-12)4-5-11(10)13-8(2)14/h4-6H,3H2,1-2H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2468 kcal/mol

Physical Properties
Molecular Weight: 188.23 g/mol	logS: -2.62095	SlogP: 2.07905	Reactive groups: 0

Topological Properties
Globularity: 0.0705254	Sterimol/B1: 2.15536	Sterimol/B2: 2.48471	Sterimol/B3: 3.44221
Sterimol/B4: 7.23221	Sterimol/L: 12.9673

Surface and Volume Properties
Accessible surface: 410.002	Positive charged surface: 237.099	Negative charged surface: 172.903	Volume: 193.25
Hydrophobic surface: 270.818	Hydrophilic surface: 139.184

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.