MMsINC Database Search


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MMsINC code: MMs00594803

Type: Neutral
Formula: C₂₁H₁₇N₃O₂

SMILES:

o1c2cccnc2nc1-c1cc(NC(=O)c2ccccc2C)c(cc1)C

InChI:

InChI=1/C21H17N3O2/c1-13-6-3-4-7-16(13)20(25)23-17-12-15(10-9-14(17)2)21-24-19-18(26-21)8-5-11-22-19/h3-12H,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.139 kcal/mol

Physical Properties
Molecular Weight: 343.386 g/mol	logS: -7.75641	SlogP: 4.75894	Reactive groups: 0

Topological Properties
Globularity: 0.013675	Sterimol/B1: 2.52075	Sterimol/B2: 2.5538	Sterimol/B3: 3.32187
Sterimol/B4: 9.13184	Sterimol/L: 18.0696

Surface and Volume Properties
Accessible surface: 605.202	Positive charged surface: 362.586	Negative charged surface: 242.616	Volume: 328.625
Hydrophobic surface: 518.783	Hydrophilic surface: 86.419

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.