MMsINC Database Search


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MMsINC code: MMs00412931

Type: Neutral
Formula: C₁₁H₁₄N₂O₂

SMILES:

O(C)c1cc(ccc1)/C(=N\NC(=O)C)/C

InChI:

InChI=1/C11H14N2O2/c1-8(12-13-9(2)14)10-5-4-6-11(7-10)15-3/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)=72.9849 kcal/mol

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

Topological Properties
Globularity: 0.0135452	Sterimol/B1: 2.20637	Sterimol/B2: 2.51215	Sterimol/B3: 2.51368
Sterimol/B4: 6.50331	Sterimol/L: 13.8226

Surface and Volume Properties
Accessible surface: 439.914	Positive charged surface: 283.275	Negative charged surface: 156.639	Volume: 208.25
Hydrophobic surface: 361.778	Hydrophilic surface: 78.136

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.