MMsINC Database Search


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MMsINC code: MMs02632519

Type: Neutral
Formula: C₁₇H₁₅N₃O₃

SMILES:

O(C(=O)c1ccccc1NC(=O)c1n2c(nc1C)C=CC=C2)C

InChI:

InChI=1/C17H15N3O3/c1-11-15(20-10-6-5-9-14(20)18-11)16(21)19-13-8-4-3-7-12(13)17(22)23-2/h3-10H,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6443 kcal/mol

Physical Properties
Molecular Weight: 309.325 g/mol	logS: -3.43375	SlogP: 2.72792	Reactive groups: 0

Topological Properties
Globularity: 0.110037	Sterimol/B1: 2.34264	Sterimol/B2: 2.44873	Sterimol/B3: 5.03011
Sterimol/B4: 8.84944	Sterimol/L: 14.3023

Surface and Volume Properties
Accessible surface: 547.074	Positive charged surface: 335.975	Negative charged surface: 211.099	Volume: 288.125
Hydrophobic surface: 473.545	Hydrophilic surface: 73.529

Pharmacophoric Properties
Hydrogen bond donors: 1	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.