MMsINC Database Search


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MMsINC code: MMs03360227

Type: Neutral
Formula: C₁₁H₁₄N₂O₂

SMILES:

O(C)c1ccc(cc1)/C(=N/NC(=O)C)/C

InChI:

InChI=1/C11H14N2O2/c1-8(12-13-9(2)14)10-4-6-11(15-3)7-5-10/h4-7H,1-3H3,(H,13,14)/b12-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4265 kcal/mol

Physical Properties
Molecular Weight: 206.245 g/mol	logS: -2.13415	SlogP: 1.5553	Reactive groups: 0

Topological Properties
Globularity: 0.0597917	Sterimol/B1: 1.969	Sterimol/B2: 2.90074	Sterimol/B3: 3.17554
Sterimol/B4: 7.42039	Sterimol/L: 13.2248

Surface and Volume Properties
Accessible surface: 436.175	Positive charged surface: 283.902	Negative charged surface: 152.273	Volume: 206.625
Hydrophobic surface: 354.879	Hydrophilic surface: 81.296

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.