MMsINC Database Search


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MMsINC code: MMs02114391

Type: Neutral
Formula: C₁₁H₁₄N₂O

SMILES:

O=C(\C=C(/N(C)C)\C)c1ncccc1

InChI:

InChI=1/C11H14N2O/c1-9(13(2)3)8-11(14)10-6-4-5-7-12-10/h4-8H,1-3H3/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3659 kcal/mol

Physical Properties
Molecular Weight: 190.246 g/mol	logS: -1.06119	SlogP: 1.7297	Reactive groups: 1

Topological Properties
Globularity: 0.0184502	Sterimol/B1: 1.969	Sterimol/B2: 2.43052	Sterimol/B3: 2.45693
Sterimol/B4: 5.96348	Sterimol/L: 13.2565

Surface and Volume Properties
Accessible surface: 411.446	Positive charged surface: 306.341	Negative charged surface: 105.105	Volume: 200
Hydrophobic surface: 376.21	Hydrophilic surface: 35.236

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.