MMsINC Database Search


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MMsINC code: MMs02347733

Type: Neutral
Formula: C₁₅H₁₆N₂O₃

SMILES:

O(C)c1cc2c(nc3CCN(c3c2)C(OCC)=O)cc1

InChI:

InChI=1/C15H16N2O3/c1-3-20-15(18)17-7-6-13-14(17)9-10-8-11(19-2)4-5-12(10)16-13/h4-5,8-9H,3,6-7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6735 kcal/mol

Physical Properties
Molecular Weight: 272.304 g/mol	logS: -2.86072	SlogP: 2.76237	Reactive groups: 0

Topological Properties
Globularity: 0.0130276	Sterimol/B1: 2.37834	Sterimol/B2: 2.3837	Sterimol/B3: 2.62374
Sterimol/B4: 6.28905	Sterimol/L: 16.7658

Surface and Volume Properties
Accessible surface: 509.166	Positive charged surface: 372.143	Negative charged surface: 131.828	Volume: 258.75
Hydrophobic surface: 424.988	Hydrophilic surface: 84.178

Pharmacophoric Properties
Hydrogen bond donors: 0	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.