MMsINC Database Search


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MMsINC code: MMs02261868

Type: Neutral
Formula: C₁₂H₁₄N₂O₂

SMILES:

O=C1NCC(=O)N(C)C1Cc1ccccc1

InChI:

InChI=1/C12H14N2O2/c1-14-10(12(16)13-8-11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,13,16)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4125 kcal/mol

Physical Properties
Molecular Weight: 218.256 g/mol	logS: -1.8079	SlogP: 0.18587	Reactive groups: 0

Topological Properties
Globularity: 0.0799609	Sterimol/B1: 2.03851	Sterimol/B2: 3.11385	Sterimol/B3: 3.23504
Sterimol/B4: 6.31177	Sterimol/L: 12.6853

Surface and Volume Properties
Accessible surface: 415.276	Positive charged surface: 280.861	Negative charged surface: 134.416	Volume: 212
Hydrophobic surface: 310.919	Hydrophilic surface: 104.357

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.