MMsINC Database Search


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MMsINC code: MMs00094638

Type: Neutral
Formula: C₁₃H₁₄N₂O

SMILES:

O=C1N=C(N(C)C(C)=C1c1ccccc1)C

InChI:

InChI=1/C13H14N2O/c1-9-12(11-7-5-4-6-8-11)13(16)14-10(2)15(9)3/h4-8H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5311 kcal/mol

Physical Properties
Molecular Weight: 214.268 g/mol	logS: -2.65162	SlogP: 2.308	Reactive groups: 0

Topological Properties
Globularity: 0.0855601	Sterimol/B1: 2.20199	Sterimol/B2: 2.68222	Sterimol/B3: 3.70745
Sterimol/B4: 6.42774	Sterimol/L: 12.9301

Surface and Volume Properties
Accessible surface: 422.457	Positive charged surface: 261.897	Negative charged surface: 160.56	Volume: 218
Hydrophobic surface: 357.655	Hydrophilic surface: 64.802

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.