MMsINC Database Search


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MMsINC code: MMs02838733

Type: Neutral
Formula: C₁₂H₁₄N₂O₃

SMILES:

O=C1N(CC(O)CO)C(=Nc2c1cccc2)C

InChI:

InChI=1/C12H14N2O3/c1-8-13-11-5-3-2-4-10(11)12(17)14(8)6-9(16)7-15/h2-5,9,15-16H,6-7H2,1H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.322 kcal/mol

Physical Properties
Molecular Weight: 234.255 g/mol	logS: -1.68774	SlogP: 0.5455	Reactive groups: 0

Topological Properties
Globularity: 0.0531805	Sterimol/B1: 2.41837	Sterimol/B2: 2.84327	Sterimol/B3: 3.30178
Sterimol/B4: 6.62194	Sterimol/L: 14.0669

Surface and Volume Properties
Accessible surface: 433.425	Positive charged surface: 277.351	Negative charged surface: 156.074	Volume: 219.75
Hydrophobic surface: 306.089	Hydrophilic surface: 127.336

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.