MMsINC Database Search


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MMsINC code: MMs00966435

Type: Neutral
Formula: C₂₁H₁₇N₃O₃

SMILES:

O=C1N(C(Nc2ccccc2C(OC)=O)c2c1cccc2)c1ncccc1

InChI:

InChI=1/C21H17N3O3/c1-27-21(26)16-10-4-5-11-17(16)23-19-14-8-2-3-9-15(14)20(25)24(19)18-12-6-7-13-22-18/h2-13,19,23H,1H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.447 kcal/mol

Physical Properties
Molecular Weight: 359.385 g/mol	logS: -4.27766	SlogP: 3.7348	Reactive groups: 0

Topological Properties
Globularity: 0.357705	Sterimol/B1: 2.17497	Sterimol/B2: 2.32039	Sterimol/B3: 8.24376
Sterimol/B4: 9.61735	Sterimol/L: 13.3422

Surface and Volume Properties
Accessible surface: 596.913	Positive charged surface: 378.165	Negative charged surface: 218.748	Volume: 335.875
Hydrophobic surface: 511.29	Hydrophilic surface: 85.623

Pharmacophoric Properties
Hydrogen bond donors: 1	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.