MMsINC Database Search


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MMsINC code: MMs02625054

Type: Neutral
Formula: C₁₇H₁₈N₂O₃

SMILES:

O(CC(O)CO)c1nn(c2c1cccc2)Cc1ccccc1

InChI:

InChI=1/C17H18N2O3/c20-11-14(21)12-22-17-15-8-4-5-9-16(15)19(18-17)10-13-6-2-1-3-7-13/h1-9,14,20-21H,10-12H2/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.071 kcal/mol

Physical Properties
Molecular Weight: 298.342 g/mol	logS: -3.28607	SlogP: 2.083	Reactive groups: 0

Topological Properties
Globularity: 0.0855838	Sterimol/B1: 2.25923	Sterimol/B2: 2.90333	Sterimol/B3: 5.1425
Sterimol/B4: 9.51429	Sterimol/L: 15.4326

Surface and Volume Properties
Accessible surface: 566.707	Positive charged surface: 357.021	Negative charged surface: 204.324	Volume: 290.375
Hydrophobic surface: 438.119	Hydrophilic surface: 128.588

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.