MMsINC Database Search


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MMsINC code: MMs03283036

Type: Neutral
Formula: C₁₁H₁₂N₂O

SMILES:

O=C(N1CCN=C1C)c1ccccc1

InChI:

InChI=1/C11H12N2O/c1-9-12-7-8-13(9)11(14)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2695 kcal/mol

Physical Properties
Molecular Weight: 188.23 g/mol	logS: -2.0633	SlogP: 1.5608	Reactive groups: 0

Topological Properties
Globularity: 0.027092	Sterimol/B1: 2.2667	Sterimol/B2: 2.44793	Sterimol/B3: 2.49493
Sterimol/B4: 5.75953	Sterimol/L: 11.9602

Surface and Volume Properties
Accessible surface: 387.697	Positive charged surface: 251.957	Negative charged surface: 135.74	Volume: 188.875
Hydrophobic surface: 332.609	Hydrophilic surface: 55.088

Pharmacophoric Properties
Hydrogen bond donors: 0	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.