MMsINC Database Search


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MMsINC code: MMs00137725

Type: Neutral
Formula: C₁₅H₁₆N₂O₃

SMILES:

O(C(C(=O)Nc1ccncc1)C)c1ccc(OC)cc1

InChI:

InChI=1/C15H16N2O3/c1-11(15(18)17-12-7-9-16-10-8-12)20-14-5-3-13(19-2)4-6-14/h3-11H,1-2H3,(H,16,17,18)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7897 kcal/mol

Physical Properties
Molecular Weight: 272.304 g/mol	logS: -2.55114	SlogP: 2.4962	Reactive groups: 0

Topological Properties
Globularity: 0.0290481	Sterimol/B1: 2.19386	Sterimol/B2: 2.50042	Sterimol/B3: 3.98091
Sterimol/B4: 6.22758	Sterimol/L: 18.0523

Surface and Volume Properties
Accessible surface: 519.764	Positive charged surface: 365.414	Negative charged surface: 154.349	Volume: 263
Hydrophobic surface: 429.954	Hydrophilic surface: 89.81

Pharmacophoric Properties
Hydrogen bond donors: 1	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.