MMsINC Database Search


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MMsINC code: MMs00116304

Type: Neutral
Formula: C₁₃H₁₂N₂O₃

SMILES:

Oc1cc(ccc1N)C(=O)c1cc(O)c(N)cc1

InChI:

InChI=1/C13H12N2O3/c14-9-3-1-7(5-11(9)16)13(18)8-2-4-10(15)12(17)6-8/h1-6,16-17H,14-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.211 kcal/mol

Physical Properties
Molecular Weight: 244.25 g/mol	logS: -2.17555	SlogP: 1.4932	Reactive groups: 0

Topological Properties
Globularity: 0.0431314	Sterimol/B1: 2.44097	Sterimol/B2: 3.04268	Sterimol/B3: 3.69515
Sterimol/B4: 5.785	Sterimol/L: 13.9913

Surface and Volume Properties
Accessible surface: 448.14	Positive charged surface: 282.932	Negative charged surface: 165.208	Volume: 223.625
Hydrophobic surface: 208.756	Hydrophilic surface: 239.384

Pharmacophoric Properties
Hydrogen bond donors: 4	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.